1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one

C26H31N7O2 — CID 155387263

IUPAC1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one
SMILESCOc1nc(Nc2cncc(N3CC[C@@H](N(C)C)C3)c2)ncc1-c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C26H31N7O2/c1-31(2)21-10-12-32(17-21)22-13-19(14-27-15-22)29-26-28-16-23(25(30-26)35-3)18-6-8-20(9-7-18)33-11-4-5-24(33)34/h6-9,13-16,21H,4-5,10-12,17H2,1-3H3,(H,28,29,30)/t21-/m1/s1
InChIKeyCYMXVXPTQZYISU-OAQYLSRUSA-N
MW473.58 g/mol
LogP3.56
Rot. Bonds7

About 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one

1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one (PubChem CID 155387263) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one
PubChem CID155387263
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one
SMILESCOc1nc(Nc2cncc(N3CC[C@@H](N(C)C)C3)c2)ncc1-c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C26H31N7O2/c1-31(2)21-10-12-32(17-21)22-13-19(14-27-15-22)29-26-28-16-23(25(30-26)35-3)18-6-8-20(9-7-18)33-11-4-5-24(33)34/h6-9,13-16,21H,4-5,10-12,17H2,1-3H3,(H,28,29,30)/t21-/m1/s1
InChIKeyCYMXVXPTQZYISU-OAQYLSRUSA-N
XLogP3.56
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2-chloro-4-methoxypyrimidin-5-yl)phenyl]pyrrolidin-2-one
CID 142612616
1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627124
1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626958
1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627154
1-[5-[[5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626848
(6S)-12-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
CID 155387279
1-[5-[[5-chloro-4-(3-chlorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627031
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
1-[5-[[5-chloro-4-(2,4-difluorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;ethane
CID 171626942
1-[4-[6-[[5-[4-(oxolane-3-carbonyl)piperazin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 155225814
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626914
1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one
CID 155386605

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one (CID 155387263) is 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one is COc1nc(Nc2cncc(N3CC[C@@H](N(C)C)C3)c2)ncc1-c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one?
The InChIKey is CYMXVXPTQZYISU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-31(2)21-10-12-32(17-21)22-13-19(14-27-15-22)29-26-28-16-23(25(30-26)35-3)18-6-8-20(9-7-18)33-11-4-5-24(33)34/h6-9,13-16,21H,4-5,10-12,17H2,1-3H3,(H,28,29,30)/t21-/m1/s1.
What are the key properties of 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one?
1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one has a molecular weight of 473.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 155387263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).