N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C25H25N9O2 — CID 122474759

IUPACN-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc32)c1
InChIInChI=1S/C25H25N9O2/c1-3-22(35)29-17-5-4-6-18(13-17)34-16-28-24(36)20-15-27-25(31-23(20)34)30-21-8-7-19(14-26-21)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,29,35)(H,26,27,30,31)
InChIKeyIDTRWXCYBGJQOQ-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.19
Rot. Bonds6

About N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122474759) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID122474759
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC NameN-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc32)c1
InChIInChI=1S/C25H25N9O2/c1-3-22(35)29-17-5-4-6-18(13-17)34-16-28-24(36)20-15-27-25(31-23(20)34)30-21-8-7-19(14-26-21)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,29,35)(H,26,27,30,31)
InChIKeyIDTRWXCYBGJQOQ-UHFFFAOYSA-N
XLogP2.19
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475531
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474521
N-[3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475609
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide
CID 122475352
N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475434
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide
CID 122474254
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475783
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185982

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122474759) is N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc32)c1.
What is the InChIKey of N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is IDTRWXCYBGJQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-3-22(35)29-17-5-4-6-18(13-17)34-16-28-24(36)20-15-27-25(31-23(20)34)30-21-8-7-19(14-26-21)33-11-9-32(2)10-12-33/h3-8,13-16H,1,9-12H2,2H3,(H,29,35)(H,26,27,30,31).
What are the key properties of N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 483.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).