N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide

C25H23ClFN7O — CID 18967369

IUPACN-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide
SMILESO=C(NC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)c1ccccc1
InChIInChI=1S/C25H23ClFN7O/c26-19-12-18(10-11-20(19)27)31-23-22-21(29-14-30-23)13-28-25(34-22)33-17-8-6-16(7-9-17)32-24(35)15-4-2-1-3-5-15/h1-5,10-14,16-17H,6-9H2,(H,32,35)(H,28,33,34)(H,29,30,31)
InChIKeyHMKCZEAJUARFCU-UHFFFAOYSA-N
MW491.96 g/mol
LogP5.11
Rot. Bonds6

About N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide

N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide (PubChem CID 18967369) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide
PubChem CID18967369
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC NameN-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide
SMILESO=C(NC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)c1ccccc1
InChIInChI=1S/C25H23ClFN7O/c26-19-12-18(10-11-20(19)27)31-23-22-21(29-14-30-23)13-28-25(34-22)33-17-8-6-16(7-9-17)32-24(35)15-4-2-1-3-5-15/h1-5,10-14,16-17H,6-9H2,(H,32,35)(H,28,33,34)(H,29,30,31)
InChIKeyHMKCZEAJUARFCU-UHFFFAOYSA-N
XLogP5.11
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.96
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide?
The IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide (CID 18967369) is N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide is O=C(NC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)c1ccccc1.
What is the InChIKey of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide?
The InChIKey is HMKCZEAJUARFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c26-19-12-18(10-11-20(19)27)31-23-22-21(29-14-30-23)13-28-25(34-22)33-17-8-6-16(7-9-17)32-24(35)15-4-2-1-3-5-15/h1-5,10-14,16-17H,6-9H2,(H,32,35)(H,28,33,34)(H,29,30,31).
What are the key properties of N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide?
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide has a molecular weight of 491.96 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 18967369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).