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

C23H21ClN6S — CID 126551101

IUPAC(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESC#Cc1cnc2cc(Sc3nc(N4CC[C@H](N)C4)c4c(Cl)c(CC)[nH]c4n3)ccc2c1
InChIInChI=1S/C23H21ClN6S/c1-3-13-9-14-5-6-16(10-18(14)26-11-13)31-23-28-21-19(20(24)17(4-2)27-21)22(29-23)30-8-7-15(25)12-30/h1,5-6,9-11,15H,4,7-8,12,25H2,2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyMDUCTSZVOYHOHB-HNNXBMFYSA-N
MW448.98 g/mol
LogP4.39
Rot. Bonds4

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

(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 126551101) has the molecular formula C23H21ClN6S and a molecular weight of 448.98 g/mol. Its IUPAC name is (3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-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-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
PubChem CID126551101
Molecular FormulaC23H21ClN6S
Molecular Weight448.98 g/mol
Exact Mass448.12
IUPAC Name(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESC#Cc1cnc2cc(Sc3nc(N4CC[C@H](N)C4)c4c(Cl)c(CC)[nH]c4n3)ccc2c1
InChIInChI=1S/C23H21ClN6S/c1-3-13-9-14-5-6-16(10-18(14)26-11-13)31-23-28-21-19(20(24)17(4-2)27-21)22(29-23)30-8-7-15(25)12-30/h1,5-6,9-11,15H,4,7-8,12,25H2,2H3,(H,27,28,29)/t15-/m0/s1
InChIKeyMDUCTSZVOYHOHB-HNNXBMFYSA-N
XLogP4.39
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-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-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 126551101) is (3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-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-(3-ethynylquinolin-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-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is C#Cc1cnc2cc(Sc3nc(N4CC[C@H](N)C4)c4c(Cl)c(CC)[nH]c4n3)ccc2c1.
What is the InChIKey of (3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The InChIKey is MDUCTSZVOYHOHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21ClN6S/c1-3-13-9-14-5-6-16(10-18(14)26-11-13)31-23-28-21-19(20(24)17(4-2)27-21)22(29-23)30-8-7-15(25)12-30/h1,5-6,9-11,15H,4,7-8,12,25H2,2H3,(H,27,28,29)/t15-/m0/s1.
What are the key properties of (3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 448.98 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 126551101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).