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

C30H40N6O4 — CID 57463685

IUPACN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]oxan-4-amine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCOCC1
InChIInChI=1S/C30H40N6O4/c1-20-18-39-14-10-35(20)29-25-5-6-26(32-28(25)33-30(34-29)36-11-15-40-19-21(36)2)22-4-7-27(37-3)23(16-22)17-31-24-8-12-38-13-9-24/h4-7,16,20-21,24,31H,8-15,17-19H2,1-3H3/t20-,21-/m0/s1
InChIKeyXWGWUMITQBXYAT-SFTDATJTSA-N
MW548.69 g/mol
LogP3.42
Rot. Bonds7

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

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]oxan-4-amine (PubChem CID 57463685) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 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]oxan-4-amine.

Molecular Properties

Compound NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]oxan-4-amine
PubChem CID57463685
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]oxan-4-amine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCOCC1
InChIInChI=1S/C30H40N6O4/c1-20-18-39-14-10-35(20)29-25-5-6-26(32-28(25)33-30(34-29)36-11-15-40-19-21(36)2)22-4-7-27(37-3)23(16-22)17-31-24-8-12-38-13-9-24/h4-7,16,20-21,24,31H,8-15,17-19H2,1-3H3/t20-,21-/m0/s1
InChIKeyXWGWUMITQBXYAT-SFTDATJTSA-N
XLogP3.42
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]oxan-4-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]oxan-4-amine (CID 57463685) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]oxan-4-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]oxan-4-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]oxan-4-amine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCOCC1.
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]oxan-4-amine?
The InChIKey is XWGWUMITQBXYAT-SFTDATJTSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-20-18-39-14-10-35(20)29-25-5-6-26(32-28(25)33-30(34-29)36-11-15-40-19-21(36)2)22-4-7-27(37-3)23(16-22)17-31-24-8-12-38-13-9-24/h4-7,16,20-21,24,31H,8-15,17-19H2,1-3H3/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]oxan-4-amine?
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]oxan-4-amine has a molecular weight of 548.69 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]oxan-4-amine is sourced from PubChem (CID 57463685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).