2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C69H70ClN23O3S3 — CID 158984464

IUPAC2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESNC/C=C\c1cnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1.NCC#Cc1ccnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)n1.O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(Cl)cn4)cn3)C2)[nH]1
InChIInChI=1S/C24H24N8OS.C24H26N8OS.C21H20ClN7OS/c25-8-1-5-18-7-9-26-24(28-18)32-15-19(27-16-32)14-31-10-2-4-17(13-31)23-29-20(12-22(33)30-23)21-6-3-11-34-21;25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21;22-15-8-23-21(24-9-15)29-12-16(25-13-29)11-28-5-1-3-14(10-28)20-26-17(7-19(30)27-20)18-4-2-6-31-18/h3,6-7,9,11-12,15-17H,2,4,8,10,13-14,25H2,(H,29,30,33);1,3-4,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33);2,4,6-9,12-14H,1,3,5,10-11H2,(H,26,27,30)/b;4-1-;
InChIKeyJPKCDZZQNQTPAV-KYAHNWJWSA-N
MW1401.13 g/mol
LogP8.50
Rot. Bonds17

About 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 158984464) has the molecular formula C69H70ClN23O3S3 and a molecular weight of 1401.13 g/mol. Its IUPAC name is 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID158984464
Molecular FormulaC69H70ClN23O3S3
Molecular Weight1401.13 g/mol
Exact Mass1399.49
IUPAC Name2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESNC/C=C\c1cnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1.NCC#Cc1ccnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)n1.O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(Cl)cn4)cn3)C2)[nH]1
InChIInChI=1S/C24H24N8OS.C24H26N8OS.C21H20ClN7OS/c25-8-1-5-18-7-9-26-24(28-18)32-15-19(27-16-32)14-31-10-2-4-17(13-31)23-29-20(12-22(33)30-23)21-6-3-11-34-21;25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21;22-15-8-23-21(24-9-15)29-12-16(25-13-29)11-28-5-1-3-14(10-28)20-26-17(7-19(30)27-20)18-4-2-6-31-18/h3,6-7,9,11-12,15-17H,2,4,8,10,13-14,25H2,(H,29,30,33);1,3-4,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33);2,4,6-9,12-14H,1,3,5,10-11H2,(H,26,27,30)/b;4-1-;
InChIKeyJPKCDZZQNQTPAV-KYAHNWJWSA-N
XLogP8.50
TPSA329.81 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.13
LogP ≤ 58.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 158984464) is 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is NC/C=C\c1cnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1.NCC#Cc1ccnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)n1.O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(Cl)cn4)cn3)C2)[nH]1.
What is the InChIKey of 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is JPKCDZZQNQTPAV-KYAHNWJWSA-N. The full InChI is InChI=1S/C24H24N8OS.C24H26N8OS.C21H20ClN7OS/c25-8-1-5-18-7-9-26-24(28-18)32-15-19(27-16-32)14-31-10-2-4-17(13-31)23-29-20(12-22(33)30-23)21-6-3-11-34-21;25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21;22-15-8-23-21(24-9-15)29-12-16(25-13-29)11-28-5-1-3-14(10-28)20-26-17(7-19(30)27-20)18-4-2-6-31-18/h3,6-7,9,11-12,15-17H,2,4,8,10,13-14,25H2,(H,29,30,33);1,3-4,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33);2,4,6-9,12-14H,1,3,5,10-11H2,(H,26,27,30)/b;4-1-;.
What are the key properties of 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 1401.13 g/mol, XLogP of 8.50, 17 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[5-[(Z)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-[4-(3-aminoprop-1-ynyl)pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one;2-[1-[[1-(5-chloropyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 158984464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).