8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide

C31H38N8O — CID 135217621

IUPAC8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide
SMILESCCN1CCC[C@@H]1CNc1ccc(-c2cc(NC[C@@H](C)Cc3cccc4c(C(=O)NC)ccnc34)ncn2)cn1
InChIInChI=1S/C31H38N8O/c1-4-39-14-6-8-24(39)19-36-28-11-10-23(18-35-28)27-16-29(38-20-37-27)34-17-21(2)15-22-7-5-9-25-26(31(40)32-3)12-13-33-30(22)25/h5,7,9-13,16,18,20-21,24H,4,6,8,14-15,17,19H2,1-3H3,(H,32,40)(H,35,36)(H,34,37,38)/t21-,24+/m0/s1
InChIKeyLNNDWYYQKRNQMC-XUZZJYLKSA-N
MW538.70 g/mol
LogP4.63
Rot. Bonds11

About 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide

8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide (PubChem CID 135217621) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide
PubChem CID135217621
Molecular FormulaC31H38N8O
Molecular Weight538.70 g/mol
Exact Mass538.32
IUPAC Name8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide
SMILESCCN1CCC[C@@H]1CNc1ccc(-c2cc(NC[C@@H](C)Cc3cccc4c(C(=O)NC)ccnc34)ncn2)cn1
InChIInChI=1S/C31H38N8O/c1-4-39-14-6-8-24(39)19-36-28-11-10-23(18-35-28)27-16-29(38-20-37-27)34-17-21(2)15-22-7-5-9-25-26(31(40)32-3)12-13-33-30(22)25/h5,7,9-13,16,18,20-21,24H,4,6,8,14-15,17,19H2,1-3H3,(H,32,40)(H,35,36)(H,34,37,38)/t21-,24+/m0/s1
InChIKeyLNNDWYYQKRNQMC-XUZZJYLKSA-N
XLogP4.63
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide (CID 135217621) is 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide is CCN1CCC[C@@H]1CNc1ccc(-c2cc(NC[C@@H](C)Cc3cccc4c(C(=O)NC)ccnc34)ncn2)cn1.
What is the InChIKey of 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide?
The InChIKey is LNNDWYYQKRNQMC-XUZZJYLKSA-N. The full InChI is InChI=1S/C31H38N8O/c1-4-39-14-6-8-24(39)19-36-28-11-10-23(18-35-28)27-16-29(38-20-37-27)34-17-21(2)15-22-7-5-9-25-26(31(40)32-3)12-13-33-30(22)25/h5,7,9-13,16,18,20-21,24H,4,6,8,14-15,17,19H2,1-3H3,(H,32,40)(H,35,36)(H,34,37,38)/t21-,24+/m0/s1.
What are the key properties of 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide?
8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 135217621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).