(3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C29H38FN7O2 — CID 59703391

IUPAC(3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN4CCN(C)CC4)c3)nc2n1
InChIInChI=1S/C29H38FN7O2/c1-20-18-38-14-12-36(20)28-24-5-7-26(31-27(24)32-29(33-28)37-13-15-39-19-21(37)2)22-4-6-25(30)23(16-22)17-35-10-8-34(3)9-11-35/h4-7,16,20-21H,8-15,17-19H2,1-3H3/t20-,21-/m0/s1
InChIKeyJBDFYQFJKDCBJP-SFTDATJTSA-N
MW535.67 g/mol
LogP3.03
Rot. Bonds5

About (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 59703391) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID59703391
Molecular FormulaC29H38FN7O2
Molecular Weight535.67 g/mol
Exact Mass535.31
IUPAC Name(3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN4CCN(C)CC4)c3)nc2n1
InChIInChI=1S/C29H38FN7O2/c1-20-18-38-14-12-36(20)28-24-5-7-26(31-27(24)32-29(33-28)37-13-15-39-19-21(37)2)22-4-6-25(30)23(16-22)17-35-10-8-34(3)9-11-35/h4-7,16,20-21H,8-15,17-19H2,1-3H3/t20-,21-/m0/s1
InChIKeyJBDFYQFJKDCBJP-SFTDATJTSA-N
XLogP3.03
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 59703391) is (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)c(CN4CCN(C)CC4)c3)nc2n1.
What is the InChIKey of (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is JBDFYQFJKDCBJP-SFTDATJTSA-N. The full InChI is InChI=1S/C29H38FN7O2/c1-20-18-38-14-12-36(20)28-24-5-7-26(31-27(24)32-29(33-28)37-13-15-39-19-21(37)2)22-4-6-25(30)23(16-22)17-35-10-8-34(3)9-11-35/h4-7,16,20-21H,8-15,17-19H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 535.67 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 59703391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).