2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C30H32FN7S3 — CID 123589847

IUPAC2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCc1sc(-c2cccc(C)c2)nc1CCC(C)c1sc(-c2ccnc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C30H32FN7S3/c1-4-6-23-21(35-28(40-23)19-8-5-7-17(2)13-19)10-9-18(3)27-22(16-39-30-37-25(32)15-26(33)38-30)36-29(41-27)20-11-12-34-24(31)14-20/h5,7-8,11-15,18H,4,6,9-10,16H2,1-3H3,(H4,32,33,37,38)
InChIKeyZEKZUKXWOFJGDN-UHFFFAOYSA-N
MW605.83 g/mol
LogP7.71
Rot. Bonds11

About 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 123589847) has the molecular formula C30H32FN7S3 and a molecular weight of 605.83 g/mol. Its IUPAC name is 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID123589847
Molecular FormulaC30H32FN7S3
Molecular Weight605.83 g/mol
Exact Mass605.19
IUPAC Name2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCc1sc(-c2cccc(C)c2)nc1CCC(C)c1sc(-c2ccnc(F)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C30H32FN7S3/c1-4-6-23-21(35-28(40-23)19-8-5-7-17(2)13-19)10-9-18(3)27-22(16-39-30-37-25(32)15-26(33)38-30)36-29(41-27)20-11-12-34-24(31)14-20/h5,7-8,11-15,18H,4,6,9-10,16H2,1-3H3,(H4,32,33,37,38)
InChIKeyZEKZUKXWOFJGDN-UHFFFAOYSA-N
XLogP7.71
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

Ulecaciclib
CID 126535127
N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
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CID 10390073
4-[6-(4-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 44579300
N-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 2823823
({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)[2-(1,3-thiazol-2-yl)ethyl]amine
CID 24971388
N-[[(1R,5S)-3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 49862400
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 155546230

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 123589847) is 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is CCCc1sc(-c2cccc(C)c2)nc1CCC(C)c1sc(-c2ccnc(F)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is ZEKZUKXWOFJGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7S3/c1-4-6-23-21(35-28(40-23)19-8-5-7-17(2)13-19)10-9-18(3)27-22(16-39-30-37-25(32)15-26(33)38-30)36-29(41-27)20-11-12-34-24(31)14-20/h5,7-8,11-15,18H,4,6,9-10,16H2,1-3H3,(H4,32,33,37,38).
What are the key properties of 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 605.83 g/mol, XLogP of 7.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluoro-4-pyridinyl)-5-[4-[2-(3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]butan-2-yl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 123589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).