(E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide

C32H36N14O3 — CID 167112359

About (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide

(E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide (PubChem CID 167112359) has the molecular formula C32H36N14O3 and a molecular weight of 664.74 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide
• PubChem CID: 167112359
• Molecular Formula: C32H36N14O3
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.31
• IUPAC Name: (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide
• SMILES: C=N/C(=N\C=C(/C)C(=O)NCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)N1CCN(C(=O)c2cnc(C)nc2)CC1
• InChI: InChI=1S/C32H36N14O3/c1-19(15-39-32(35-3)45-12-10-44(11-13-45)30(48)22-16-37-20(2)38-17-22)29(47)36-8-4-5-9-46-28-25(27(33)40-18-41-28)26(43-46)21-6-7-24-23(14-21)42-31(34)49-24/h6-7,14-18H,3-5,8-13H2,1-2H3,(H2,34,42)(H,36,47)(H2,33,40,41)/b19-15+,39-32+
• InChIKey: RZYKIQMLJDLDSM-PUZOFAANSA-N
• XLogP: 2.21
• TPSA: 224.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide?

The IUPAC name of (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide (CID 167112359) is (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide?

The canonical SMILES for (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide is C=N/C(=N\C=C(/C)C(=O)NCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)N1CCN(C(=O)c2cnc(C)nc2)CC1.

What is the InChIKey of (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide?

The InChIKey is RZYKIQMLJDLDSM-PUZOFAANSA-N. The full InChI is InChI=1S/C32H36N14O3/c1-19(15-39-32(35-3)45-12-10-44(11-13-45)30(48)22-16-37-20(2)38-17-22)29(47)36-8-4-5-9-46-28-25(27(33)40-18-41-28)26(43-46)21-6-7-24-23(14-21)42-31(34)49-24/h6-7,14-18H,3-5,8-13H2,1-2H3,(H2,34,42)(H,36,47)(H2,33,40,41)/b19-15+,39-32+.

What are the key properties of (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide?

(E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide has a molecular weight of 664.74 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-methyl-3-[[(methylideneamino)-[4-(2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methylidene]amino]prop-2-enamide is sourced from PubChem (CID 167112359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).