N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide

C28H31N7O2 — CID 118982772

IUPACN-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide
SMILESCNC(=O)c1c(N2CCOCC2)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12
InChIInChI=1S/C28H31N7O2/c1-18(14-31-25-13-23(33-17-34-25)20-8-7-19(2)30-15-20)21-5-4-6-22-26(28(36)29-3)24(16-32-27(21)22)35-9-11-37-12-10-35/h4-8,13,15-18H,9-12,14H2,1-3H3,(H,29,36)(H,31,33,34)/t18-/m1/s1
InChIKeyWXDDJCJOEIZEEM-GOSISDBHSA-N
MW497.60 g/mol
LogP3.81
Rot. Bonds7

About N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide

N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide (PubChem CID 118982772) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide
PubChem CID118982772
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide
SMILESCNC(=O)c1c(N2CCOCC2)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12
InChIInChI=1S/C28H31N7O2/c1-18(14-31-25-13-23(33-17-34-25)20-8-7-19(2)30-15-20)21-5-4-6-22-26(28(36)29-3)24(16-32-27(21)22)35-9-11-37-12-10-35/h4-8,13,15-18H,9-12,14H2,1-3H3,(H,29,36)(H,31,33,34)/t18-/m1/s1
InChIKeyWXDDJCJOEIZEEM-GOSISDBHSA-N
XLogP3.81
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide (CID 118982772) is N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide is CNC(=O)c1c(N2CCOCC2)cnc2c([C@H](C)CNc3cc(-c4ccc(C)nc4)ncn3)cccc12.
What is the InChIKey of N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide?
The InChIKey is WXDDJCJOEIZEEM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-18(14-31-25-13-23(33-17-34-25)20-8-7-19(2)30-15-20)21-5-4-6-22-26(28(36)29-3)24(16-32-27(21)22)35-9-11-37-12-10-35/h4-8,13,15-18H,9-12,14H2,1-3H3,(H,29,36)(H,31,33,34)/t18-/m1/s1.
What are the key properties of N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide?
N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-morpholin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 118982772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).