4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 155686639) has the molecular formula C24H30ClF3N6O and a molecular weight of 510.99 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name	4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID	155686639
Molecular Formula	C24H30ClF3N6O
Molecular Weight	510.99 g/mol
Exact Mass	510.21
IUPAC Name	4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
SMILES	C[C@@H](Nc1nc(Cl)nc2c1CN(C1CCC(C(=O)N(C)C)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChI	InChI=1S/C24H30ClF3N6O/c1-13(15-8-16(24(26,27)28)10-17(29)9-15)30-21-19-11-34(12-20(19)31-23(25)32-21)18-6-4-14(5-7-18)22(35)33(2)3/h8-10,13-14,18H,4-7,11-12,29H2,1-3H3,(H,30,31,32)/t13-,14?,18?/m1/s1
InChIKey	SSISVMFDXQHLCF-WRSVWVKZSA-N
XLogP	4.87
TPSA	87.38 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?

The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (CID 155686639) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is C[C@@H](Nc1nc(Cl)nc2c1CN(C1CCC(C(=O)N(C)C)CC1)C2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?

The InChIKey is SSISVMFDXQHLCF-WRSVWVKZSA-N. The full InChI is InChI=1S/C24H30ClF3N6O/c1-13(15-8-16(24(26,27)28)10-17(29)9-15)30-21-19-11-34(12-20(19)31-23(25)32-21)18-6-4-14(5-7-18)22(35)33(2)3/h8-10,13-14,18H,4-7,11-12,29H2,1-3H3,(H,30,31,32)/t13-,14?,18?/m1/s1.

What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 510.99 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 155686639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).