(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide

C24H27ClN8O2S — CID 126563704

IUPAC(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@@H](C(=O)NCC(C)O)C3)c2c1Cl
InChIInChI=1S/C24H27ClN8O2S/c1-3-16-20(25)19-21(30-16)31-24(36-13-7-18-17(28-9-13)5-4-6-27-18)32-22(19)33-10-14(15(26)11-33)23(35)29-8-12(2)34/h4-7,9,12,14-15,34H,3,8,10-11,26H2,1-2H3,(H,29,35)(H,30,31,32)/t12?,14-,15+/m0/s1
InChIKeyFFRPKTCUYOKOOD-JQXSQYPDSA-N
MW527.05 g/mol
LogP2.53
Rot. Bonds7

About (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide

(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide (PubChem CID 126563704) has the molecular formula C24H27ClN8O2S and a molecular weight of 527.05 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide
PubChem CID126563704
Molecular FormulaC24H27ClN8O2S
Molecular Weight527.05 g/mol
Exact Mass526.17
IUPAC Name(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@@H](C(=O)NCC(C)O)C3)c2c1Cl
InChIInChI=1S/C24H27ClN8O2S/c1-3-16-20(25)19-21(30-16)31-24(36-13-7-18-17(28-9-13)5-4-6-27-18)32-22(19)33-10-14(15(26)11-33)23(35)29-8-12(2)34/h4-7,9,12,14-15,34H,3,8,10-11,26H2,1-2H3,(H,29,35)(H,30,31,32)/t12?,14-,15+/m0/s1
InChIKeyFFRPKTCUYOKOOD-JQXSQYPDSA-N
XLogP2.53
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 126563706
(3R)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 126562719
ethyl 2-[[1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 89460947
3-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,5-naphthyridine
CID 89460808
(1S,5R)-N,N-dibenzyl-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 122659108
[(2R,3R,4S)-3-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-2-yl]methanol
CID 126565360
7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine
CID 123735810
1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 162324150
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
N-[[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methyl]oxolane-2-carboxamide
CID 89470448
(3R)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
CID 89470308
7-[[5-chloro-6-ethyl-4-(3-pyridin-3-ylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
CID 89470325

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide (CID 126563704) is (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@@H](C(=O)NCC(C)O)C3)c2c1Cl.
What is the InChIKey of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide?
The InChIKey is FFRPKTCUYOKOOD-JQXSQYPDSA-N. The full InChI is InChI=1S/C24H27ClN8O2S/c1-3-16-20(25)19-21(30-16)31-24(36-13-7-18-17(28-9-13)5-4-6-27-18)32-22(19)33-10-14(15(26)11-33)23(35)29-8-12(2)34/h4-7,9,12,14-15,34H,3,8,10-11,26H2,1-2H3,(H,29,35)(H,30,31,32)/t12?,14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide has a molecular weight of 527.05 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 126563704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).