(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

C23H26ClN9S — CID 126563705

IUPAC(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
SMILESCCc1[nH]c2nc(Sc3ccc4nc(N5CC(N)C5)cnc4c3)nc(N3CC[C@H](N)C3)c2c1Cl
InChIInChI=1S/C23H26ClN9S/c1-2-15-20(24)19-21(29-15)30-23(31-22(19)32-6-5-12(25)9-32)34-14-3-4-16-17(7-14)27-8-18(28-16)33-10-13(26)11-33/h3-4,7-8,12-13H,2,5-6,9-11,25-26H2,1H3,(H,29,30,31)/t12-/m0/s1
InChIKeyCCDMKSVYYIXWAO-LBPRGKRZSA-N
MW496.04 g/mol
LogP2.95
Rot. Bonds5

About (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

(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 (PubChem CID 126563705) has the molecular formula C23H26ClN9S and a molecular weight of 496.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126563705
Molecular FormulaC23H26ClN9S
Molecular Weight496.04 g/mol
Exact Mass495.17
IUPAC Name(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
SMILESCCc1[nH]c2nc(Sc3ccc4nc(N5CC(N)C5)cnc4c3)nc(N3CC[C@H](N)C3)c2c1Cl
InChIInChI=1S/C23H26ClN9S/c1-2-15-20(24)19-21(29-15)30-23(31-22(19)32-6-5-12(25)9-32)34-14-3-4-16-17(7-14)27-8-18(28-16)33-10-13(26)11-33/h3-4,7-8,12-13H,2,5-6,9-11,25-26H2,1H3,(H,29,30,31)/t12-/m0/s1
InChIKeyCCDMKSVYYIXWAO-LBPRGKRZSA-N
XLogP2.95
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1[nH]c2nc(Sc3ccc4nc(N5CC(N)C5)cnc4c3)nc(N3CC[C@H](N)C3)c2c1Cl.
What is the InChIKey of (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?
The InChIKey is CCDMKSVYYIXWAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H26ClN9S/c1-2-15-20(24)19-21(29-15)30-23(31-22(19)32-6-5-12(25)9-32)34-14-3-4-16-17(7-14)27-8-18(28-16)33-10-13(26)11-33/h3-4,7-8,12-13H,2,5-6,9-11,25-26H2,1H3,(H,29,30,31)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.04 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126563705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).