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

C21H21ClN6S — CID 71720625

IUPAC(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4cccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C21H21ClN6S/c1-2-15-18(22)17-19(25-15)26-21(27-20(17)28-9-7-13(23)11-28)29-14-6-5-12-4-3-8-24-16(12)10-14/h3-6,8,10,13H,2,7,9,11,23H2,1H3,(H,25,26,27)/t13-/m1/s1
InChIKeyBKPQSQWHCSQCSG-CYBMUJFWSA-N
MW424.96 g/mol
LogP4.41
Rot. Bonds4

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

(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 71720625) has the molecular formula C21H21ClN6S and a molecular weight of 424.96 g/mol. Its IUPAC name is (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID71720625
Molecular FormulaC21H21ClN6S
Molecular Weight424.96 g/mol
Exact Mass424.12
IUPAC Name(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3ccc4cccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C21H21ClN6S/c1-2-15-18(22)17-19(25-15)26-21(27-20(17)28-9-7-13(23)11-28)29-14-6-5-12-4-3-8-24-16(12)10-14/h3-6,8,10,13H,2,7,9,11,23H2,1H3,(H,25,26,27)/t13-/m1/s1
InChIKeyBKPQSQWHCSQCSG-CYBMUJFWSA-N
XLogP4.41
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (CID 71720625) is (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3ccc4cccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl.
What is the InChIKey of (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is BKPQSQWHCSQCSG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClN6S/c1-2-15-18(22)17-19(25-15)26-21(27-20(17)28-9-7-13(23)11-28)29-14-6-5-12-4-3-8-24-16(12)10-14/h3-6,8,10,13H,2,7,9,11,23H2,1H3,(H,25,26,27)/t13-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 424.96 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 71720625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).