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

C25H24FN7O2 — CID 163741847

IUPACN-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-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@@H]6C[C@@H]6F)c5=O)cc4)CC3)nc21
InChIInChI=1S/C25H24FN7O2/c1-14(2)33-22-16(11-29-33)10-28-21(30-22)23(34)31-25(7-8-25)17-5-3-15(4-6-17)18-12-27-13-32(24(18)35)20-9-19(20)26/h3-6,10-14,19-20H,7-9H2,1-2H3,(H,31,34)/t19-,20+/m0/s1
InChIKeyLILFTBLBSKJKTL-VQTJNVASSA-N
MW473.51 g/mol
LogP3.33
Rot. Bonds6

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

N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 163741847) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID163741847
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC NameN-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-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@@H]6C[C@@H]6F)c5=O)cc4)CC3)nc21
InChIInChI=1S/C25H24FN7O2/c1-14(2)33-22-16(11-29-33)10-28-21(30-22)23(34)31-25(7-8-25)17-5-3-15(4-6-17)18-12-27-13-32(24(18)35)20-9-19(20)26/h3-6,10-14,19-20H,7-9H2,1-2H3,(H,31,34)/t19-,20+/m0/s1
InChIKeyLILFTBLBSKJKTL-VQTJNVASSA-N
XLogP3.33
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-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@@H]6C[C@@H]6F)c5=O)cc4)CC3)nc21.
What is the InChIKey of N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is LILFTBLBSKJKTL-VQTJNVASSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-14(2)33-22-16(11-29-33)10-28-21(30-22)23(34)31-25(7-8-25)17-5-3-15(4-6-17)18-12-27-13-32(24(18)35)20-9-19(20)26/h3-6,10-14,19-20H,7-9H2,1-2H3,(H,31,34)/t19-,20+/m0/s1.
What are the key properties of N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[(1R,2S)-2-fluorocyclopropyl]-6-oxopyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163741847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).