N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide

C26H30F3N9O2 — CID 171931700

IUPACN-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide
SMILES[H]/N=C(\C=C(/O)C(C)(C)C)NC(=O)c1ccc(C(F)(F)F)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1
InChIInChI=1S/C26H30F3N9O2/c1-25(2,3)19(39)12-20(30)35-23(40)15-5-6-16(26(27,28)29)17(11-15)34-22-21-18(32-14-33-22)13-31-24(36-21)38-9-7-37(4)8-10-38/h5-6,11-14,39H,7-10H2,1-4H3,(H2,30,35,40)(H,32,33,34)/b19-12-
InChIKeyJZMYRZJDYOVHAM-UNOMPAQXSA-N
MW557.58 g/mol
LogP4.13
Rot. Bonds5

About N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide

N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide (PubChem CID 171931700) has the molecular formula C26H30F3N9O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide
PubChem CID171931700
Molecular FormulaC26H30F3N9O2
Molecular Weight557.58 g/mol
Exact Mass557.25
IUPAC NameN-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide
SMILES[H]/N=C(\C=C(/O)C(C)(C)C)NC(=O)c1ccc(C(F)(F)F)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1
InChIInChI=1S/C26H30F3N9O2/c1-25(2,3)19(39)12-20(30)35-23(40)15-5-6-16(26(27,28)29)17(11-15)34-22-21-18(32-14-33-22)13-31-24(36-21)38-9-7-37(4)8-10-38/h5-6,11-14,39H,7-10H2,1-4H3,(H2,30,35,40)(H,32,33,34)/b19-12-
InChIKeyJZMYRZJDYOVHAM-UNOMPAQXSA-N
XLogP4.13
TPSA143.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide (CID 171931700) is N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide is [H]/N=C(\C=C(/O)C(C)(C)C)NC(=O)c1ccc(C(F)(F)F)c(Nc2ncnc3cnc(N4CCN(C)CC4)nc23)c1.
What is the InChIKey of N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide?
The InChIKey is JZMYRZJDYOVHAM-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H30F3N9O2/c1-25(2,3)19(39)12-20(30)35-23(40)15-5-6-16(26(27,28)29)17(11-15)34-22-21-18(32-14-33-22)13-31-24(36-21)38-9-7-37(4)8-10-38/h5-6,11-14,39H,7-10H2,1-4H3,(H2,30,35,40)(H,32,33,34)/b19-12-.
What are the key properties of N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide?
N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide has a molecular weight of 557.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).