[(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate

C14H18ClN5O2 — CID 175352994

IUPAC[(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate
SMILESCn1ccc2c(N[C@@H]3CCC[C@H](OC(N)=O)C3)nc(Cl)nc21
InChIInChI=1S/C14H18ClN5O2/c1-20-6-5-10-11(18-13(15)19-12(10)20)17-8-3-2-4-9(7-8)22-14(16)21/h5-6,8-9H,2-4,7H2,1H3,(H2,16,21)(H,17,18,19)/t8-,9+/m1/s1
InChIKeyVCKSQRAHLARRKV-BDAKNGLRSA-N
MW323.78 g/mol
LogP2.44
Rot. Bonds3

About [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate

[(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate (PubChem CID 175352994) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate
PubChem CID175352994
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Name[(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate
SMILESCn1ccc2c(N[C@@H]3CCC[C@H](OC(N)=O)C3)nc(Cl)nc21
InChIInChI=1S/C14H18ClN5O2/c1-20-6-5-10-11(18-13(15)19-12(10)20)17-8-3-2-4-9(7-8)22-14(16)21/h5-6,8-9H,2-4,7H2,1H3,(H2,16,21)(H,17,18,19)/t8-,9+/m1/s1
InChIKeyVCKSQRAHLARRKV-BDAKNGLRSA-N
XLogP2.44
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate?
The IUPAC name of [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate (CID 175352994) is [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate.
What is the SMILES notation for [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate?
The canonical SMILES for [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate is Cn1ccc2c(N[C@@H]3CCC[C@H](OC(N)=O)C3)nc(Cl)nc21.
What is the InChIKey of [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate?
The InChIKey is VCKSQRAHLARRKV-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H18ClN5O2/c1-20-6-5-10-11(18-13(15)19-12(10)20)17-8-3-2-4-9(7-8)22-14(16)21/h5-6,8-9H,2-4,7H2,1H3,(H2,16,21)(H,17,18,19)/t8-,9+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate?
[(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate has a molecular weight of 323.78 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl] carbamate is sourced from PubChem (CID 175352994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).