(1S,5R)-N,N-dibenzyl-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

C35H32ClN7S — CID 122659108

IUPAC(1S,5R)-N,N-dibenzyl-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
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C35H32ClN7S/c1-2-27-31(36)30-33(39-27)40-35(44-24-16-29-28(38-17-24)14-9-15-37-29)41-34(30)43-20-25-26(21-43)32(25)42(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23/h3-17,25-26,32H,2,18-21H2,1H3,(H,39,40,41)/t25-,26+,32?
InChIKeyKVPYABOXMMZWRC-IMXNFQLBSA-N
MW618.21 g/mol
LogP7.41
Rot. Bonds9

About (1S,5R)-N,N-dibenzyl-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

(1S,5R)-N,N-dibenzyl-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 (PubChem CID 122659108) has the molecular formula C35H32ClN7S and a molecular weight of 618.21 g/mol. Its IUPAC name is (1S,5R)-N,N-dibenzyl-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.

Molecular Properties

Compound Name(1S,5R)-N,N-dibenzyl-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
PubChem CID122659108
Molecular FormulaC35H32ClN7S
Molecular Weight618.21 g/mol
Exact Mass617.21
IUPAC Name(1S,5R)-N,N-dibenzyl-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
SMILESCCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C35H32ClN7S/c1-2-27-31(36)30-33(39-27)40-35(44-24-16-29-28(38-17-24)14-9-15-37-29)41-34(30)43-20-25-26(21-43)32(25)42(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23/h3-17,25-26,32H,2,18-21H2,1H3,(H,39,40,41)/t25-,26+,32?
InChIKeyKVPYABOXMMZWRC-IMXNFQLBSA-N
XLogP7.41
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.21
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-N,N-dibenzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N,N-dibenzyl-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?
The IUPAC name of (1S,5R)-N,N-dibenzyl-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 122659108) is (1S,5R)-N,N-dibenzyl-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.
What is the SMILES notation for (1S,5R)-N,N-dibenzyl-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?
The canonical SMILES for (1S,5R)-N,N-dibenzyl-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 is CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C3)c2c1Cl.
What is the InChIKey of (1S,5R)-N,N-dibenzyl-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?
The InChIKey is KVPYABOXMMZWRC-IMXNFQLBSA-N. The full InChI is InChI=1S/C35H32ClN7S/c1-2-27-31(36)30-33(39-27)40-35(44-24-16-29-28(38-17-24)14-9-15-37-29)41-34(30)43-20-25-26(21-43)32(25)42(18-22-10-5-3-6-11-22)19-23-12-7-4-8-13-23/h3-17,25-26,32H,2,18-21H2,1H3,(H,39,40,41)/t25-,26+,32?.
What are the key properties of (1S,5R)-N,N-dibenzyl-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?
(1S,5R)-N,N-dibenzyl-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 has a molecular weight of 618.21 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N,N-dibenzyl-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 is sourced from PubChem (CID 122659108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).