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

C31H42N6O3 — CID 57463684

IUPACN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCCCC1
InChIInChI=1S/C31H42N6O3/c1-21-19-39-15-13-36(21)30-26-10-11-27(33-29(26)34-31(35-30)37-14-16-40-20-22(37)2)23-9-12-28(38-3)24(17-23)18-32-25-7-5-4-6-8-25/h9-12,17,21-22,25,32H,4-8,13-16,18-20H2,1-3H3/t21-,22-/m0/s1
InChIKeyYDFIWWWWELJHLK-VXKWHMMOSA-N
MW546.72 g/mol
LogP4.57
Rot. Bonds7

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

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine (PubChem CID 57463684) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 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]cyclohexanamine.

Molecular Properties

Compound NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine
PubChem CID57463684
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCCCC1
InChIInChI=1S/C31H42N6O3/c1-21-19-39-15-13-36(21)30-26-10-11-27(33-29(26)34-31(35-30)37-14-16-40-20-22(37)2)23-9-12-28(38-3)24(17-23)18-32-25-7-5-4-6-8-25/h9-12,17,21-22,25,32H,4-8,13-16,18-20H2,1-3H3/t21-,22-/m0/s1
InChIKeyYDFIWWWWELJHLK-VXKWHMMOSA-N
XLogP4.57
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]cyclohexanamine?
The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine (CID 57463684) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine.
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]cyclohexanamine?
The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC1CCCCC1.
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]cyclohexanamine?
The InChIKey is YDFIWWWWELJHLK-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-21-19-39-15-13-36(21)30-26-10-11-27(33-29(26)34-31(35-30)37-14-16-40-20-22(37)2)23-9-12-28(38-3)24(17-23)18-32-25-7-5-4-6-8-25/h9-12,17,21-22,25,32H,4-8,13-16,18-20H2,1-3H3/t21-,22-/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]cyclohexanamine?
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]cyclohexanamine has a molecular weight of 546.72 g/mol, XLogP of 4.57, 7 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]cyclohexanamine is sourced from PubChem (CID 57463684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).