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

C28H33N9O — CID 25221807

IUPACN-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C28H33N9O/c1-2-34-12-14-36(15-13-34)28-30-21-37(33-28)24-8-6-23(7-9-24)31-27-29-11-10-26(32-27)22-4-3-5-25(20-22)35-16-18-38-19-17-35/h3-11,20-21H,2,12-19H2,1H3,(H,29,31,32)
InChIKeyCZZTXJQKBRCUOI-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.45
Rot. Bonds7

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

N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 25221807) has the molecular formula C28H33N9O and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID25221807
Molecular FormulaC28H33N9O
Molecular Weight511.63 g/mol
Exact Mass511.28
IUPAC NameN-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C28H33N9O/c1-2-34-12-14-36(15-13-34)28-30-21-37(33-28)24-8-6-23(7-9-24)31-27-29-11-10-26(32-27)22-4-3-5-25(20-22)35-16-18-38-19-17-35/h3-11,20-21H,2,12-19H2,1H3,(H,29,31,32)
InChIKeyCZZTXJQKBRCUOI-UHFFFAOYSA-N
XLogP3.45
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 25221807) is N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is CCN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)CC1.
What is the InChIKey of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is CZZTXJQKBRCUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O/c1-2-34-12-14-36(15-13-34)28-30-21-37(33-28)24-8-6-23(7-9-24)31-27-29-11-10-26(32-27)22-4-3-5-25(20-22)35-16-18-38-19-17-35/h3-11,20-21H,2,12-19H2,1H3,(H,29,31,32).
What are the key properties of N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 511.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-ethylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 25221807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).