(3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

C25H25ClN8S — CID 126551157

IUPAC(3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4c(-n5ccnc5)cc(C)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl
InChIInChI=1S/C25H25ClN8S/c1-3-18-22(26)21-23(30-18)31-25(32-24(21)33-8-6-15(27)12-33)35-16-4-5-17-19(11-16)29-14(2)10-20(17)34-9-7-28-13-34/h4-5,7,9-11,13,15H,3,6,8,12,27H2,1-2H3,(H,30,31,32)/t15-/m0/s1
InChIKeyACFWMLBNJIAJCJ-HNNXBMFYSA-N
MW505.05 g/mol
LogP4.90
Rot. Bonds5

About (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine

(3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 126551157) has the molecular formula C25H25ClN8S and a molecular weight of 505.05 g/mol. Its IUPAC name is (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
PubChem CID126551157
Molecular FormulaC25H25ClN8S
Molecular Weight505.05 g/mol
Exact Mass504.16
IUPAC Name(3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4c(-n5ccnc5)cc(C)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl
InChIInChI=1S/C25H25ClN8S/c1-3-18-22(26)21-23(30-18)31-25(32-24(21)33-8-6-15(27)12-33)35-16-4-5-17-19(11-16)29-14(2)10-20(17)34-9-7-28-13-34/h4-5,7,9-11,13,15H,3,6,8,12,27H2,1-2H3,(H,30,31,32)/t15-/m0/s1
InChIKeyACFWMLBNJIAJCJ-HNNXBMFYSA-N
XLogP4.90
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.05
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine with MolForge

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Related Compounds

7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 126551098
6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 67035076
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
(3S)-1-[5-chloro-6-ethyl-2-(1-methylquinoxalin-1-ium-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 161170797
(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-[4-[(3R)-3-aminocyclopentyl]-7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-2-yl]ethanone
CID 159356516
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione
CID 126562721
(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551101
(3R)-1-[5-chloro-6-ethyl-2-(1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 89470317
(3S)-1-[5-chloro-6-ethyl-2-(4-methoxy-1-oxidoquinolin-1-ium-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551219
7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,4-dihydroquinoxaline-2-carbonitrile
CID 126562952
2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine
CID 126563120

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 126551157) is (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3ccc4c(-n5ccnc5)cc(C)nc4c3)nc(N3CC[C@H](N)C3)c2c1Cl.
What is the InChIKey of (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The InChIKey is ACFWMLBNJIAJCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25ClN8S/c1-3-18-22(26)21-23(30-18)31-25(32-24(21)33-8-6-15(27)12-33)35-16-4-5-17-19(11-16)29-14(2)10-20(17)34-9-7-28-13-34/h4-5,7,9-11,13,15H,3,6,8,12,27H2,1-2H3,(H,30,31,32)/t15-/m0/s1.
What are the key properties of (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
(3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 505.05 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-6-ethyl-2-(4-imidazol-1-yl-2-methylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 126551157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).