3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H26F3N9O2 — CID 129146931

IUPAC3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1ncnc2cnc(N3CCN(CCO)CC3)nc12
InChIInChI=1S/C26H26F3N9O2/c1-16-2-3-17(24(40)35-21-13-18(4-5-30-21)26(27,28)29)12-19(16)34-23-22-20(32-15-33-23)14-31-25(36-22)38-8-6-37(7-9-38)10-11-39/h2-5,12-15,39H,6-11H2,1H3,(H,30,35,40)(H,32,33,34)
InChIKeyPNQONAPSXIDBPS-UHFFFAOYSA-N
MW553.55 g/mol
LogP3.25
Rot. Bonds7

About 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 129146931) has the molecular formula C26H26F3N9O2 and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID129146931
Molecular FormulaC26H26F3N9O2
Molecular Weight553.55 g/mol
Exact Mass553.22
IUPAC Name3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1ncnc2cnc(N3CCN(CCO)CC3)nc12
InChIInChI=1S/C26H26F3N9O2/c1-16-2-3-17(24(40)35-21-13-18(4-5-30-21)26(27,28)29)12-19(16)34-23-22-20(32-15-33-23)14-31-25(36-22)38-8-6-37(7-9-38)10-11-39/h2-5,12-15,39H,6-11H2,1H3,(H,30,35,40)(H,32,33,34)
InChIKeyPNQONAPSXIDBPS-UHFFFAOYSA-N
XLogP3.25
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
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3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
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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
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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 129146931) is 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1ncnc2cnc(N3CCN(CCO)CC3)nc12.
What is the InChIKey of 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PNQONAPSXIDBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N9O2/c1-16-2-3-17(24(40)35-21-13-18(4-5-30-21)26(27,28)29)12-19(16)34-23-22-20(32-15-33-23)14-31-25(36-22)38-8-6-37(7-9-38)10-11-39/h2-5,12-15,39H,6-11H2,1H3,(H,30,35,40)(H,32,33,34).
What are the key properties of 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 553.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 129146931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).