N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine

C27H33N9O — CID 143775369

IUPACN-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCN1CCN(C2=NCN(c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)N2)CC1
InChIInChI=1S/C27H33N9O/c1-33-11-13-35(14-12-33)27-29-20-36(32-27)23-7-5-22(6-8-23)30-26-28-10-9-25(31-26)21-3-2-4-24(19-21)34-15-17-37-18-16-34/h2-10,19H,11-18,20H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyKJKQKAKYWLLLLY-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.61
Rot. Bonds5

About N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine

N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 143775369) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID143775369
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC NameN-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCN1CCN(C2=NCN(c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)N2)CC1
InChIInChI=1S/C27H33N9O/c1-33-11-13-35(14-12-33)27-29-20-36(32-27)23-7-5-22(6-8-23)30-26-28-10-9-25(31-26)21-3-2-4-24(19-21)34-15-17-37-18-16-34/h2-10,19H,11-18,20H2,1H3,(H,29,32)(H,28,30,31)
InChIKeyKJKQKAKYWLLLLY-UHFFFAOYSA-N
XLogP2.61
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine with MolForge

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Related Compounds

1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol
CID 163907168
4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 44627580
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[5-(2-methyl-3-pyridinyl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]pyrimidin-2-amine
CID 143775331
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
4-(1H-indol-5-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46882411
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
CID 174579818
4-(2-morpholin-4-yl-4-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71458570

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 143775369) is N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is CN1CCN(C2=NCN(c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)N2)CC1.
What is the InChIKey of N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is KJKQKAKYWLLLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-33-11-13-35(14-12-33)27-29-20-36(32-27)23-7-5-22(6-8-23)30-26-28-10-9-25(31-26)21-3-2-4-24(19-21)34-15-17-37-18-16-34/h2-10,19H,11-18,20H2,1H3,(H,29,32)(H,28,30,31).
What are the key properties of N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 499.62 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-methylpiperazin-1-yl)-1,3-dihydro-1,2,4-triazol-2-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 143775369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).