1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

C47H46N12O3 — CID 67095345

IUPAC1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)54-58(46(40)52-29-50-44)33-9-7-24-56(27-33)26-23-39(60)57-25-8-10-34(28-57)59-47-41(45(49)51-30-53-47)43(55-59)32-17-21-38(22-18-32)62-36-13-5-2-6-14-36/h1-6,11-22,29-30,33-34H,7-10,23-28H2,(H2,48,50,52)(H2,49,51,53)
InChIKeyYVLRPRSHPNBRSQ-UHFFFAOYSA-N
MW826.97 g/mol
LogP7.94
Rot. Bonds11

About 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 67095345) has the molecular formula C47H46N12O3 and a molecular weight of 826.97 g/mol. Its IUPAC name is 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID67095345
Molecular FormulaC47H46N12O3
Molecular Weight826.97 g/mol
Exact Mass826.38
IUPAC Name1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)54-58(46(40)52-29-50-44)33-9-7-24-56(27-33)26-23-39(60)57-25-8-10-34(28-57)59-47-41(45(49)51-30-53-47)43(55-59)32-17-21-38(22-18-32)62-36-13-5-2-6-14-36/h1-6,11-22,29-30,33-34H,7-10,23-28H2,(H2,48,50,52)(H2,49,51,53)
InChIKeyYVLRPRSHPNBRSQ-UHFFFAOYSA-N
XLogP7.94
TPSA181.25 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one (CID 67095345) is 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(CCC(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YVLRPRSHPNBRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)54-58(46(40)52-29-50-44)33-9-7-24-56(27-33)26-23-39(60)57-25-8-10-34(28-57)59-47-41(45(49)51-30-53-47)43(55-59)32-17-21-38(22-18-32)62-36-13-5-2-6-14-36/h1-6,11-22,29-30,33-34H,7-10,23-28H2,(H2,48,50,52)(H2,49,51,53).
What are the key properties of 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one?
1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 826.97 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 67095345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).