N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

C28H29N7O2 — CID 130428830

IUPACN-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccnc(N5CCCC5=O)c4)ncn3)cccc12
InChIInChI=1S/C28H29N7O2/c1-18(20-5-3-6-21-22(28(37)29-2)10-13-32-27(20)21)8-11-30-24-16-23(33-17-34-24)19-9-12-31-25(15-19)35-14-4-7-26(35)36/h3,5-6,9-10,12-13,15-18H,4,7-8,11,14H2,1-2H3,(H,29,37)(H,30,33,34)
InChIKeyKAEQRKJZVODUCM-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.18
Rot. Bonds8

About N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide

N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (PubChem CID 130428830) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
PubChem CID130428830
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccnc(N5CCCC5=O)c4)ncn3)cccc12
InChIInChI=1S/C28H29N7O2/c1-18(20-5-3-6-21-22(28(37)29-2)10-13-32-27(20)21)8-11-30-24-16-23(33-17-34-24)19-9-12-31-25(15-19)35-14-4-7-26(35)36/h3,5-6,9-10,12-13,15-18H,4,7-8,11,14H2,1-2H3,(H,29,37)(H,30,33,34)
InChIKeyKAEQRKJZVODUCM-UHFFFAOYSA-N
XLogP4.18
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
CID 135217671
N-methyl-8-[4-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 135217640
N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123449488
N-methyl-8-[(2S)-1-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158388948
8-[4-[[6-(6-amino-5-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428804
N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428549
N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 135217317
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798
8-[4-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 123357830
8-[(2S)-1-[[6-[2-(cyclopropylmethyl)-4-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 160703235
N-methyl-8-[3-(methylsulfanylmethyl)-4-[[6-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123420501
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide (CID 130428830) is N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CCNc3cc(-c4ccnc(N5CCCC5=O)c4)ncn3)cccc12.
What is the InChIKey of N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
The InChIKey is KAEQRKJZVODUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-18(20-5-3-6-21-22(28(37)29-2)10-13-32-27(20)21)8-11-30-24-16-23(33-17-34-24)19-9-12-31-25(15-19)35-14-4-7-26(35)36/h3,5-6,9-10,12-13,15-18H,4,7-8,11,14H2,1-2H3,(H,29,37)(H,30,33,34).
What are the key properties of N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide?
N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 130428830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).