(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine

C26H24ClN7S — CID 89460851

IUPAC(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@H](c4ccccc4)C3)c2c1Cl
InChIInChI=1S/C26H24ClN7S/c1-2-19-23(27)22-24(31-19)32-26(35-16-11-21-20(30-12-16)9-6-10-29-21)33-25(22)34-13-17(18(28)14-34)15-7-4-3-5-8-15/h3-12,17-18H,2,13-14,28H2,1H3,(H,31,32,33)/t17-,18+/m0/s1
InChIKeyUASFTVYHXVFWLJ-ZWKOTPCHSA-N
MW502.05 g/mol
LogP5.20
Rot. Bonds5

About (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine (PubChem CID 89460851) has the molecular formula C26H24ClN7S and a molecular weight of 502.05 g/mol. Its IUPAC name is (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine
PubChem CID89460851
Molecular FormulaC26H24ClN7S
Molecular Weight502.05 g/mol
Exact Mass501.15
IUPAC Name(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@H](c4ccccc4)C3)c2c1Cl
InChIInChI=1S/C26H24ClN7S/c1-2-19-23(27)22-24(31-19)32-26(35-16-11-21-20(30-12-16)9-6-10-29-21)33-25(22)34-13-17(18(28)14-34)15-7-4-3-5-8-15/h3-12,17-18H,2,13-14,28H2,1H3,(H,31,32,33)/t17-,18+/m0/s1
InChIKeyUASFTVYHXVFWLJ-ZWKOTPCHSA-N
XLogP5.20
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine with MolForge

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Related Compounds

[(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
(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
(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
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
(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
(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
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
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
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
(3S)-1-[2-[2-(3-aminoazetidin-1-yl)quinoxalin-6-yl]sulfanyl-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563705
1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 89460697
3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 71718200

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine (CID 89460851) is (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H](N)[C@H](c4ccccc4)C3)c2c1Cl.
What is the InChIKey of (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine?
The InChIKey is UASFTVYHXVFWLJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H24ClN7S/c1-2-19-23(27)22-24(31-19)32-26(35-16-11-21-20(30-12-16)9-6-10-29-21)33-25(22)34-13-17(18(28)14-34)15-7-4-3-5-8-15/h3-12,17-18H,2,13-14,28H2,1H3,(H,31,32,33)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine has a molecular weight of 502.05 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 89460851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).