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

C20H20ClN7S — CID 71718792

IUPAC(3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C20H20ClN7S/c1-2-13-17(21)16-18(25-13)26-20(27-19(16)28-7-5-11(22)10-28)29-12-8-15-14(24-9-12)4-3-6-23-15/h3-4,6,8-9,11H,2,5,7,10,22H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyNFJZATFOBZUUCE-LLVKDONJSA-N
MW425.95 g/mol
LogP3.81
Rot. Bonds4

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

(3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (PubChem CID 71718792) has the molecular formula C20H20ClN7S and a molecular weight of 425.95 g/mol. Its IUPAC name is (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
PubChem CID71718792
Molecular FormulaC20H20ClN7S
Molecular Weight425.95 g/mol
Exact Mass425.12
IUPAC Name(3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
InChIInChI=1S/C20H20ClN7S/c1-2-13-17(21)16-18(25-13)26-20(27-19(16)28-7-5-11(22)10-28)29-12-8-15-14(24-9-12)4-3-6-23-15/h3-4,6,8-9,11H,2,5,7,10,22H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyNFJZATFOBZUUCE-LLVKDONJSA-N
XLogP3.81
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-({4-[(3r)-3-Aminopyrrolidin-1-Yl]-5-Chloro-6-Ethyl-7h-Pyrrolo[2,3-D]pyrimidin-2-Yl}sulfanyl)pyrido[2,3-B]pyrazin-2(1h)-One
CID 70699420
(3r)-1-[5-Chloro-6-Ethyl-2-(Pyrido[2,3-B]pyrazin-7-Ylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]pyrrolidin-3-Amine
CID 70699434
N-((S)-1-(8-chloro-2-(thiazol-4-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine
CID 24944519
(3R)-1-[5-chloro-6-ethyl-2-[(5-oxido-1,5-naphthyridin-5-ium-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 52920469
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 52920470
(1R,5S)-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 53378455
7-(4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylthio)pyrido[3,2-b]pyrazine
CID 67034721
N-(1-(5-chloro-6-ethyl-2-(pyrido[3,2-b]pyrazin-7-ylthio)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl)methanesulfonamide
CID 67035060
(1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 71561393
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 71562847
(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 71562969
[(1S,5R)-6-amino-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 71563228

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine (CID 71718792) is (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-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-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl.
What is the InChIKey of (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
The InChIKey is NFJZATFOBZUUCE-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20ClN7S/c1-2-13-17(21)16-18(25-13)26-20(27-19(16)28-7-5-11(22)10-28)29-12-8-15-14(24-9-12)4-3-6-23-15/h3-4,6,8-9,11H,2,5,7,10,22H2,1H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine?
(3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine has a molecular weight of 425.95 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 71718792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).