acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide

C30H43N9O4 — CID 20817163

About acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide

acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 20817163) has the molecular formula C30H43N9O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• PubChem CID: 20817163
• Molecular Formula: C30H43N9O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.34
• IUPAC Name: acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)O.COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@H]1CCCN1
• InChI: InChI=1S/C28H39N9O2.C2H4O2/c1-35-12-14-36(15-13-35)19-6-8-20(9-7-19)37-27-24(26(29)31-17-32-27)25(34-37)18-5-10-21(23(16-18)39-2)33-28(38)22-4-3-11-30-22;1-2(3)4/h5,10,16-17,19-20,22,30H,3-4,6-9,11-15H2,1-2H3,(H,33,38)(H2,29,31,32);1H3,(H,3,4)/t19?,20?,22-;/m1./s1
• InChIKey: NCHIYIASHDAJKZ-JLXQPXHISA-N
• XLogP: 2.60
• TPSA: 163.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The IUPAC name of acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide (CID 20817163) is acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is CC(=O)O.COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)[C@H]1CCCN1.

What is the InChIKey of acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The InChIKey is NCHIYIASHDAJKZ-JLXQPXHISA-N. The full InChI is InChI=1S/C28H39N9O2.C2H4O2/c1-35-12-14-36(15-13-35)19-6-8-20(9-7-19)37-27-24(26(29)31-17-32-27)25(34-37)18-5-10-21(23(16-18)39-2)33-28(38)22-4-3-11-30-22;1-2(3)4/h5,10,16-17,19-20,22,30H,3-4,6-9,11-15H2,1-2H3,(H,33,38)(H2,29,31,32);1H3,(H,3,4)/t19?,20?,22-;/m1./s1.

What are the key properties of acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide?

acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 20817163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).