N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide

C29H38N6O3 — CID 57441978

IUPACN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C29H38N6O3/c1-19(2)14-26(36)30-16-22-6-5-7-23(15-22)25-9-8-24-27(31-25)32-29(35-11-13-38-18-21(35)4)33-28(24)34-10-12-37-17-20(34)3/h5-9,15,19-21H,10-14,16-18H2,1-4H3,(H,30,36)/t20-,21-/m0/s1
InChIKeyMHNMOVFUXGWKHR-SFTDATJTSA-N
MW518.66 g/mol
LogP3.80
Rot. Bonds7

About N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide

N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide (PubChem CID 57441978) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide
PubChem CID57441978
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC NameN-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIInChI=1S/C29H38N6O3/c1-19(2)14-26(36)30-16-22-6-5-7-23(15-22)25-9-8-24-27(31-25)32-29(35-11-13-38-18-21(35)4)33-28(24)34-10-12-37-17-20(34)3/h5-9,15,19-21H,10-14,16-18H2,1-4H3,(H,30,36)/t20-,21-/m0/s1
InChIKeyMHNMOVFUXGWKHR-SFTDATJTSA-N
XLogP3.80
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide (CID 57441978) is N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide is CC(C)CC(=O)NCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1.
What is the InChIKey of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide?
The InChIKey is MHNMOVFUXGWKHR-SFTDATJTSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-19(2)14-26(36)30-16-22-6-5-7-23(15-22)25-9-8-24-27(31-25)32-29(35-11-13-38-18-21(35)4)33-28(24)34-10-12-37-17-20(34)3/h5-9,15,19-21H,10-14,16-18H2,1-4H3,(H,30,36)/t20-,21-/m0/s1.
What are the key properties of N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide?
N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide has a molecular weight of 518.66 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 57441978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).