N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

C25H24N6O3 — CID 126717945

IUPACN-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3C=C[C@H](O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H24N6O3/c1-34-20-5-3-2-4-19(20)25(33)27-13-15-6-8-16(9-7-15)22-21-23(26)28-14-29-24(21)31(30-22)17-10-11-18(32)12-17/h2-11,14,17-18,32H,12-13H2,1H3,(H,27,33)(H2,26,28,29)/t17-,18+/m1/s1
InChIKeyMPYBIRVGTIQZJU-MSOLQXFVSA-N
MW456.51 g/mol
LogP2.88
Rot. Bonds6

About N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 126717945) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID126717945
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC NameN-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3C=C[C@H](O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H24N6O3/c1-34-20-5-3-2-4-19(20)25(33)27-13-15-6-8-16(9-7-15)22-21-23(26)28-14-29-24(21)31(30-22)17-10-11-18(32)12-17/h2-11,14,17-18,32H,12-13H2,1H3,(H,27,33)(H2,26,28,29)/t17-,18+/m1/s1
InChIKeyMPYBIRVGTIQZJU-MSOLQXFVSA-N
XLogP2.88
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 126717945) is N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3C=C[C@H](O)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is MPYBIRVGTIQZJU-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-34-20-5-3-2-4-19(20)25(33)27-13-15-6-8-16(9-7-15)22-21-23(26)28-14-29-24(21)31(30-22)17-10-11-18(32)12-17/h2-11,14,17-18,32H,12-13H2,1H3,(H,27,33)(H2,26,28,29)/t17-,18+/m1/s1.
What are the key properties of N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 456.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 126717945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).