2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine

C20H25FN8S — CID 25104740

IUPAC2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc(N3CCN(C)CC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1
InChIInChI=1S/C20H25FN8S/c1-13-11-23-20(30-13)26-17-10-18(29-8-6-28(3)7-9-29)27-19(25-17)24-14(2)16-5-4-15(21)12-22-16/h4-5,10-12,14H,6-9H2,1-3H3,(H2,23,24,25,26,27)/t14-/m0/s1
InChIKeyRIZYPSQRIHNRNS-AWEZNQCLSA-N
MW428.54 g/mol
LogP3.44
Rot. Bonds6

About 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine

2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 25104740) has the molecular formula C20H25FN8S and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
PubChem CID25104740
Molecular FormulaC20H25FN8S
Molecular Weight428.54 g/mol
Exact Mass428.19
IUPAC Name2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc(N3CCN(C)CC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1
InChIInChI=1S/C20H25FN8S/c1-13-11-23-20(30-13)26-17-10-18(29-8-6-28(3)7-9-29)27-19(25-17)24-14(2)16-5-4-15(21)12-22-16/h4-5,10-12,14H,6-9H2,1-3H3,(H2,23,24,25,26,27)/t14-/m0/s1
InChIKeyRIZYPSQRIHNRNS-AWEZNQCLSA-N
XLogP3.44
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine (CID 25104740) is 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine is Cc1cnc(Nc2cc(N3CCN(C)CC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is RIZYPSQRIHNRNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25FN8S/c1-13-11-23-20(30-13)26-17-10-18(29-8-6-28(3)7-9-29)27-19(25-17)24-14(2)16-5-4-15(21)12-22-16/h4-5,10-12,14H,6-9H2,1-3H3,(H2,23,24,25,26,27)/t14-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 428.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25104740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).