2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C38H38N8O3 — CID 155415521

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H38N8O3/c1-3-35(47)42-33-11-7-8-12-34(33)43-36-32(37(48)39-25-27-13-19-31(20-14-27)49-30-9-5-4-6-10-30)26-40-38(44-36)41-28-15-17-29(18-16-28)46-23-21-45(2)22-24-46/h3-20,26H,1,21-25H2,2H3,(H,39,48)(H,42,47)(H2,40,41,43,44)
InChIKeyMXZBTUVFBVWXPV-UHFFFAOYSA-N
MW654.78 g/mol
LogP6.56
Rot. Bonds12

About 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415521) has the molecular formula C38H38N8O3 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID155415521
Molecular FormulaC38H38N8O3
Molecular Weight654.78 g/mol
Exact Mass654.31
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H38N8O3/c1-3-35(47)42-33-11-7-8-12-34(33)43-36-32(37(48)39-25-27-13-19-31(20-14-27)49-30-9-5-4-6-10-30)26-40-38(44-36)41-28-15-17-29(18-16-28)46-23-21-45(2)22-24-46/h3-20,26H,1,21-25H2,2H3,(H,39,48)(H,42,47)(H2,40,41,43,44)
InChIKeyMXZBTUVFBVWXPV-UHFFFAOYSA-N
XLogP6.56
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415521) is 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is MXZBTUVFBVWXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O3/c1-3-35(47)42-33-11-7-8-12-34(33)43-36-32(37(48)39-25-27-13-19-31(20-14-27)49-30-9-5-4-6-10-30)26-40-38(44-36)41-28-15-17-29(18-16-28)46-23-21-45(2)22-24-46/h3-20,26H,1,21-25H2,2H3,(H,39,48)(H,42,47)(H2,40,41,43,44).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 654.78 g/mol, XLogP of 6.56, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).