N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C24H28FN7O2 — CID 118404582

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C24H28FN7O2/c1-24(2)19-12-26-22(28-17-7-9-34-10-8-17)30-21(19)15-32(24)23(33)29-18-11-27-31(14-18)13-16-5-3-4-6-20(16)25/h3-6,11-12,14,17H,7-10,13,15H2,1-2H3,(H,29,33)(H,26,28,30)
InChIKeyOWRPUJHUSMEXQA-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.73
Rot. Bonds5

About N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404582) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404582
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C24H28FN7O2/c1-24(2)19-12-26-22(28-17-7-9-34-10-8-17)30-21(19)15-32(24)23(33)29-18-11-27-31(14-18)13-16-5-3-4-6-20(16)25/h3-6,11-12,14,17H,7-10,13,15H2,1-2H3,(H,29,33)(H,26,28,30)
InChIKeyOWRPUJHUSMEXQA-UHFFFAOYSA-N
XLogP3.73
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404582) is N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)Nc1cnn(Cc2ccccc2F)c1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is OWRPUJHUSMEXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-24(2)19-12-26-22(28-17-7-9-34-10-8-17)30-21(19)15-32(24)23(33)29-18-11-27-31(14-18)13-16-5-3-4-6-20(16)25/h3-6,11-12,14,17H,7-10,13,15H2,1-2H3,(H,29,33)(H,26,28,30).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).