acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea

C39H47N9O3 — CID 20817133

About acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea

acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea (PubChem CID 20817133) has the molecular formula C39H47N9O3 and a molecular weight of 689.87 g/mol. Its IUPAC name is acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea.

Molecular Properties

• Compound Name: acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
• PubChem CID: 20817133
• Molecular Formula: C39H47N9O3
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.38
• IUPAC Name: acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea
• SMILES: CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)NCc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C37H43N9O.C2H4O2/c1-44-20-22-45(23-21-44)30-16-18-31(19-17-30)46-36-32(35(38)40-25-41-36)34(43-46)29-14-12-28(13-15-29)33(27-10-6-3-7-11-27)42-37(47)39-24-26-8-4-2-5-9-26;1-2(3)4/h2-15,25,30-31,33H,16-24H2,1H3,(H2,38,40,41)(H2,39,42,47);1H3,(H,3,4)
• InChIKey: TUPSLQQXPHAGRI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 154.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea?

The IUPAC name of acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea (CID 20817133) is acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea.

What is the SMILES notation for acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea?

The canonical SMILES for acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea is CC(=O)O.CN1CCN(C2CCC(n3nc(-c4ccc(C(NC(=O)NCc5ccccc5)c5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea?

The InChIKey is TUPSLQQXPHAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O.C2H4O2/c1-44-20-22-45(23-21-44)30-16-18-31(19-17-30)46-36-32(35(38)40-25-41-36)34(43-46)29-14-12-28(13-15-29)33(27-10-6-3-7-11-27)42-37(47)39-24-26-8-4-2-5-9-26;1-2(3)4/h2-15,25,30-31,33H,16-24H2,1H3,(H2,38,40,41)(H2,39,42,47);1H3,(H,3,4).

What are the key properties of acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea?

acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea has a molecular weight of 689.87 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-benzylurea is sourced from PubChem (CID 20817133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).