5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine

C18H22ClN7S — CID 126562679

IUPAC5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine
SMILESCCc1[nH]c2nc(SCc3ccc(N)nc3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C18H22ClN7S/c1-2-12-15(19)14-16(23-12)24-18(25-17(14)26-6-5-11(20)8-26)27-9-10-3-4-13(21)22-7-10/h3-4,7,11H,2,5-6,8-9,20H2,1H3,(H2,21,22)(H,23,24,25)/t11-/m1/s1
InChIKeyLJMLYGNXZDNZBW-LLVKDONJSA-N
MW403.94 g/mol
LogP2.98
Rot. Bonds5

About 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine

5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine (PubChem CID 126562679) has the molecular formula C18H22ClN7S and a molecular weight of 403.94 g/mol. Its IUPAC name is 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine
PubChem CID126562679
Molecular FormulaC18H22ClN7S
Molecular Weight403.94 g/mol
Exact Mass403.13
IUPAC Name5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine
SMILESCCc1[nH]c2nc(SCc3ccc(N)nc3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C18H22ClN7S/c1-2-12-15(19)14-16(23-12)24-18(25-17(14)26-6-5-11(20)8-26)27-9-10-3-4-13(21)22-7-10/h3-4,7,11H,2,5-6,8-9,20H2,1H3,(H2,21,22)(H,23,24,25)/t11-/m1/s1
InChIKeyLJMLYGNXZDNZBW-LLVKDONJSA-N
XLogP2.98
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine with MolForge

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Related Compounds

(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
(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-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551101
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
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
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
(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
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 89460996
7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine
CID 159356515
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
(3S)-1-[5-chloro-6-ethyl-2-(2,4,9,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,6,9-pentaen-6-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563676

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine (CID 126562679) is 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine is CCc1[nH]c2nc(SCc3ccc(N)nc3)nc(N3CC[C@@H](N)C3)c2c1Cl.
What is the InChIKey of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine?
The InChIKey is LJMLYGNXZDNZBW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22ClN7S/c1-2-12-15(19)14-16(23-12)24-18(25-17(14)26-6-5-11(20)8-26)27-9-10-3-4-13(21)22-7-10/h3-4,7,11H,2,5-6,8-9,20H2,1H3,(H2,21,22)(H,23,24,25)/t11-/m1/s1.
What are the key properties of 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine?
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine has a molecular weight of 403.94 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 126562679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).