N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide

C25H25N7O4 — CID 175332970

IUPACN-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)c3c2OCO3)cc1
InChIInChI=1S/C25H25N7O4/c1-34-16-6-4-14(5-7-16)25(33)30-18-9-8-17(21-22(18)36-13-35-21)20-19-23(26)28-12-29-24(19)32(31-20)15-3-2-10-27-11-15/h4-9,12,15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H2,26,28,29)/t15-/m1/s1
InChIKeyRHTVQUFOBFSFQF-OAHLLOKOSA-N
MW487.52 g/mol
LogP2.99
Rot. Bonds5

About N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide

N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide (PubChem CID 175332970) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide
PubChem CID175332970
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC NameN-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)c3c2OCO3)cc1
InChIInChI=1S/C25H25N7O4/c1-34-16-6-4-14(5-7-16)25(33)30-18-9-8-17(21-22(18)36-13-35-21)20-19-23(26)28-12-29-24(19)32(31-20)15-3-2-10-27-11-15/h4-9,12,15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H2,26,28,29)/t15-/m1/s1
InChIKeyRHTVQUFOBFSFQF-OAHLLOKOSA-N
XLogP2.99
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide
CID 170928582
N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-(methylamino)benzamide
CID 175585132
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926
N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-2-chlorobenzamide
CID 170928588
(3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 175332972
N-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methylnaphthalene-1-carboxamide
CID 170928587
tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 175585111
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
CID 22347196
3-(6-methoxy-3-pyridinyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514262
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide (CID 175332970) is N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3nn([C@@H]4CCCNC4)c4ncnc(N)c34)c3c2OCO3)cc1.
What is the InChIKey of N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?
The InChIKey is RHTVQUFOBFSFQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-34-16-6-4-14(5-7-16)25(33)30-18-9-8-17(21-22(18)36-13-35-21)20-19-23(26)28-12-29-24(19)32(31-20)15-3-2-10-27-11-15/h4-9,12,15,27H,2-3,10-11,13H2,1H3,(H,30,33)(H2,26,28,29)/t15-/m1/s1.
What are the key properties of N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide?
N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide has a molecular weight of 487.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 175332970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).