N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C23H22FN7O2 — CID 166981751

IUPACN-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C)c5=O)cc4F)CC3)nc21
InChIInChI=1S/C23H22FN7O2/c1-13(2)31-20-15(10-27-31)9-26-19(28-20)21(32)29-23(6-7-23)17-5-4-14(8-18(17)24)16-11-25-12-30(3)22(16)33/h4-5,8-13H,6-7H2,1-3H3,(H,29,32)
InChIKeyIEZUOHSHPIDMHI-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.73
Rot. Bonds5

About N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 166981751) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID166981751
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC NameN-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C)c5=O)cc4F)CC3)nc21
InChIInChI=1S/C23H22FN7O2/c1-13(2)31-20-15(10-27-31)9-26-19(28-20)21(32)29-23(6-7-23)17-5-4-14(8-18(17)24)16-11-25-12-30(3)22(16)33/h4-5,8-13H,6-7H2,1-3H3,(H,29,32)
InChIKeyIEZUOHSHPIDMHI-UHFFFAOYSA-N
XLogP2.73
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)-3-(trifluoromethyl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 166981750
N-[1-[4-[6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 163640948
N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 163741847
N-[1-[4-[1-[(1S)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 163454065
N-[1-[4-[1-[(1R)-1-cyclopropylethyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 163454066
5-benzyl-N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
CID 166981653
N-[1-[4-[1-(1-cyanoethyl)-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 172855209
5-[(2,6-difluorophenyl)methyl]-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
CID 166981644
5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
CID 166981740
5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
CID 166981656
6-fluoro-8-methyl-3-(1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carbonyl)-2,5-dihydro-1,3,5-benzoxadiazepin-4-one
CID 155480242
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 25492248

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 166981751) is N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is CC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C)c5=O)cc4F)CC3)nc21.
What is the InChIKey of N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is IEZUOHSHPIDMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-13(2)31-20-15(10-27-31)9-26-19(28-20)21(32)29-23(6-7-23)17-5-4-14(8-18(17)24)16-11-25-12-30(3)22(16)33/h4-5,8-13H,6-7H2,1-3H3,(H,29,32).
What are the key properties of N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 166981751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).