(7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide

C14H19ClN4O — CID 118214358

IUPAC(7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)C1=CC2=CNC(Cl)=N[C@@H]2N1C1CCCC1
InChIInChI=1S/C14H19ClN4O/c1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h7-8,10,12H,3-6H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyTVYVMGKMAROWLZ-GFCCVEGCSA-N
MW294.79 g/mol
LogP1.62
Rot. Bonds2

About (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide

(7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 118214358) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID118214358
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name(7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)C1=CC2=CNC(Cl)=N[C@@H]2N1C1CCCC1
InChIInChI=1S/C14H19ClN4O/c1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h7-8,10,12H,3-6H2,1-2H3,(H,16,17)/t12-/m1/s1
InChIKeyTVYVMGKMAROWLZ-GFCCVEGCSA-N
XLogP1.62
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 118214358) is (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)C1=CC2=CNC(Cl)=N[C@@H]2N1C1CCCC1.
What is the InChIKey of (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is TVYVMGKMAROWLZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h7-8,10,12H,3-6H2,1-2H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide?
(7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 294.79 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-chloro-7-cyclopentyl-N,N-dimethyl-3,7a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118214358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).