2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C17H17ClF3N5O — CID 59275975

IUPAC2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)NC(=O)N1Cc2nc(N)nc(-c3ccc(C(F)(F)F)cc3Cl)c2C1
InChIInChI=1S/C17H17ClF3N5O/c1-8(2)23-16(27)26-6-11-13(7-26)24-15(22)25-14(11)10-4-3-9(5-12(10)18)17(19,20)21/h3-5,8H,6-7H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyPZIWTWYTMVCGHU-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.83
Rot. Bonds2

About 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 59275975) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID59275975
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)NC(=O)N1Cc2nc(N)nc(-c3ccc(C(F)(F)F)cc3Cl)c2C1
InChIInChI=1S/C17H17ClF3N5O/c1-8(2)23-16(27)26-6-11-13(7-26)24-15(22)25-14(11)10-4-3-9(5-12(10)18)17(19,20)21/h3-5,8H,6-7H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyPZIWTWYTMVCGHU-UHFFFAOYSA-N
XLogP3.83
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 59275975) is 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC(C)NC(=O)N1Cc2nc(N)nc(-c3ccc(C(F)(F)F)cc3Cl)c2C1.
What is the InChIKey of 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is PZIWTWYTMVCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-8(2)23-16(27)26-6-11-13(7-26)24-15(22)25-14(11)10-4-3-9(5-12(10)18)17(19,20)21/h3-5,8H,6-7H2,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 399.80 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-chloro-4-(trifluoromethyl)phenyl]-N-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59275975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).