N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide

C40H40N10O3 — CID 156596006

IUPACN-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
SMILESCOc1cccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)c1
InChIInChI=1S/C40H40N10O3/c1-26-7-12-32(43-38(51)28-10-8-27(9-11-28)25-50-17-15-49(2)16-18-50)21-35(26)46-40-42-14-13-34(45-40)29-19-30(24-41-23-29)36-22-37(48-47-36)39(52)44-31-5-4-6-33(20-31)53-3/h4-14,19-21,23-24H,15-18,22,25H2,1-3H3,(H,43,51)(H,44,52)(H,42,45,46)
InChIKeyOBLBAQUXHOPUQG-UHFFFAOYSA-N
MW708.83 g/mol
LogP5.79
Rot. Bonds11

About N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide

N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide (PubChem CID 156596006) has the molecular formula C40H40N10O3 and a molecular weight of 708.83 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
PubChem CID156596006
Molecular FormulaC40H40N10O3
Molecular Weight708.83 g/mol
Exact Mass708.33
IUPAC NameN-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide
SMILESCOc1cccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)c1
InChIInChI=1S/C40H40N10O3/c1-26-7-12-32(43-38(51)28-10-8-27(9-11-28)25-50-17-15-49(2)16-18-50)21-35(26)46-40-42-14-13-34(45-40)29-19-30(24-41-23-29)36-22-37(48-47-36)39(52)44-31-5-4-6-33(20-31)53-3/h4-14,19-21,23-24H,15-18,22,25H2,1-3H3,(H,43,51)(H,44,52)(H,42,45,46)
InChIKeyOBLBAQUXHOPUQG-UHFFFAOYSA-N
XLogP5.79
TPSA149.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.83
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide (CID 156596006) is N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide is COc1cccc(NC(=O)C2=NN=C(c3cncc(-c4ccnc(Nc5cc(NC(=O)c6ccc(CN7CCN(C)CC7)cc6)ccc5C)n4)c3)C2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
The InChIKey is OBLBAQUXHOPUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O3/c1-26-7-12-32(43-38(51)28-10-8-27(9-11-28)25-50-17-15-49(2)16-18-50)21-35(26)46-40-42-14-13-34(45-40)29-19-30(24-41-23-29)36-22-37(48-47-36)39(52)44-31-5-4-6-33(20-31)53-3/h4-14,19-21,23-24H,15-18,22,25H2,1-3H3,(H,43,51)(H,44,52)(H,42,45,46).
What are the key properties of N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide?
N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide has a molecular weight of 708.83 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-5-[5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-3-pyridinyl]-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 156596006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).