(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide

C21H23FN6O2 — CID 166705234

IUPAC(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC)C4)c(F)cc3C)cnc2n1
InChIInChI=1S/C21H23FN6O2/c1-12-6-17(22)18(26-21(29)28-5-4-15(11-28)30-3)8-16(12)13-7-14-10-25-20(23-2)27-19(14)24-9-13/h6-10,15H,4-5,11H2,1-3H3,(H,26,29)(H,23,24,25,27)/t15-/m0/s1
InChIKeyNOMGCGWBVPRMSS-HNNXBMFYSA-N
MW410.45 g/mol
LogP3.43
Rot. Bonds4

About (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide (PubChem CID 166705234) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide
PubChem CID166705234
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC)C4)c(F)cc3C)cnc2n1
InChIInChI=1S/C21H23FN6O2/c1-12-6-17(22)18(26-21(29)28-5-4-15(11-28)30-3)8-16(12)13-7-14-10-25-20(23-2)27-19(14)24-9-13/h6-10,15H,4-5,11H2,1-3H3,(H,26,29)(H,23,24,25,27)/t15-/m0/s1
InChIKeyNOMGCGWBVPRMSS-HNNXBMFYSA-N
XLogP3.43
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(difluoromethoxy)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carboxamide
CID 155253721
N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]formamide
CID 155262791
N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
CID 166705219
N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
CID 155253621
3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide
CID 159679084
N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-3-(2-isocyanopropan-2-yl)pyrrolidine-1-carboxamide
CID 167395811
N-(4-fluoro-2-methylphenyl)-3-methoxypiperidine-1-carboxamide
CID 118763399
(2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
CID 167395781
N-(2,3-diphenyl-1,7-naphthyridin-6-yl)-3-methoxypyrrolidine-1-carboxamide
CID 155589102
(3R)-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 130636410
[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538449
(3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155144936

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide (CID 166705234) is (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC)C4)c(F)cc3C)cnc2n1.
What is the InChIKey of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide?
The InChIKey is NOMGCGWBVPRMSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-12-6-17(22)18(26-21(29)28-5-4-15(11-28)30-3)8-16(12)13-7-14-10-25-20(23-2)27-19(14)24-9-13/h6-10,15H,4-5,11H2,1-3H3,(H,26,29)(H,23,24,25,27)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide?
(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxypyrrolidine-1-carboxamide is sourced from PubChem (CID 166705234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).