N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine

C29H40N6O3 — CID 57441973

IUPACN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC
InChIInChI=1S/C29H40N6O3/c1-5-6-11-30-17-23-16-22(7-10-26(23)36-4)25-9-8-24-27(31-25)32-29(35-13-15-38-19-21(35)3)33-28(24)34-12-14-37-18-20(34)2/h7-10,16,20-21,30H,5-6,11-15,17-19H2,1-4H3/t20-,21-/m0/s1
InChIKeyCTIXTOXZXGACFK-SFTDATJTSA-N
MW520.68 g/mol
LogP4.04
Rot. Bonds9

About N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine (PubChem CID 57441973) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine
PubChem CID57441973
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC
InChIInChI=1S/C29H40N6O3/c1-5-6-11-30-17-23-16-22(7-10-26(23)36-4)25-9-8-24-27(31-25)32-29(35-13-15-38-19-21(35)3)33-28(24)34-12-14-37-18-20(34)2/h7-10,16,20-21,30H,5-6,11-15,17-19H2,1-4H3/t20-,21-/m0/s1
InChIKeyCTIXTOXZXGACFK-SFTDATJTSA-N
XLogP4.04
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine?
The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine (CID 57441973) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine is CCCCNCc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC.
What is the InChIKey of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine?
The InChIKey is CTIXTOXZXGACFK-SFTDATJTSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-5-6-11-30-17-23-16-22(7-10-26(23)36-4)25-9-8-24-27(31-25)32-29(35-13-15-38-19-21(35)3)33-28(24)34-12-14-37-18-20(34)2/h7-10,16,20-21,30H,5-6,11-15,17-19H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine?
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine has a molecular weight of 520.68 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]butan-1-amine is sourced from PubChem (CID 57441973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).