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

C28H38N6O3 — CID 57441970

IUPACN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC(C)C
InChIInChI=1S/C28H38N6O3/c1-18(2)29-15-22-14-21(6-9-25(22)35-5)24-8-7-23-26(30-24)31-28(34-11-13-37-17-20(34)4)32-27(23)33-10-12-36-16-19(33)3/h6-9,14,18-20,29H,10-13,15-17H2,1-5H3/t19-,20-/m0/s1
InChIKeyBWELMMCUIFXXPV-PMACEKPBSA-N
MW506.65 g/mol
LogP3.65
Rot. Bonds7

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

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]propan-2-amine (PubChem CID 57441970) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 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]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]propan-2-amine
PubChem CID57441970
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC(C)C
InChIInChI=1S/C28H38N6O3/c1-18(2)29-15-22-14-21(6-9-25(22)35-5)24-8-7-23-26(30-24)31-28(34-11-13-37-17-20(34)4)32-27(23)33-10-12-36-16-19(33)3/h6-9,14,18-20,29H,10-13,15-17H2,1-5H3/t19-,20-/m0/s1
InChIKeyBWELMMCUIFXXPV-PMACEKPBSA-N
XLogP3.65
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.65
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]propan-2-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]propan-2-amine (CID 57441970) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]propan-2-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]propan-2-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]propan-2-amine is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNC(C)C.
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]propan-2-amine?
The InChIKey is BWELMMCUIFXXPV-PMACEKPBSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-18(2)29-15-22-14-21(6-9-25(22)35-5)24-8-7-23-26(30-24)31-28(34-11-13-37-17-20(34)4)32-27(23)33-10-12-36-16-19(33)3/h6-9,14,18-20,29H,10-13,15-17H2,1-5H3/t19-,20-/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]propan-2-amine?
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 506.65 g/mol, XLogP of 3.65, 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]propan-2-amine is sourced from PubChem (CID 57441970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).