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

C27H30FN9O — CID 44627684

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C27H30FN9O/c1-34-8-10-36(11-9-34)27-30-19-37(33-27)23-4-2-22(3-5-23)31-26-29-7-6-25(32-26)20-16-21(28)18-24(17-20)35-12-14-38-15-13-35/h2-7,16-19H,8-15H2,1H3,(H,29,31,32)
InChIKeyBYCDZWGPIIHWFV-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.20
Rot. Bonds6

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

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 44627684) has the molecular formula C27H30FN9O and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID44627684
Molecular FormulaC27H30FN9O
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIInChI=1S/C27H30FN9O/c1-34-8-10-36(11-9-34)27-30-19-37(33-27)23-4-2-22(3-5-23)31-26-29-7-6-25(32-26)20-16-21(28)18-24(17-20)35-12-14-38-15-13-35/h2-7,16-19H,8-15H2,1H3,(H,29,31,32)
InChIKeyBYCDZWGPIIHWFV-UHFFFAOYSA-N
XLogP3.20
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 44627684) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is BYCDZWGPIIHWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O/c1-34-8-10-36(11-9-34)27-30-19-37(33-27)23-4-2-22(3-5-23)31-26-29-7-6-25(32-26)20-16-21(28)18-24(17-20)35-12-14-38-15-13-35/h2-7,16-19H,8-15H2,1H3,(H,29,31,32).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 515.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 44627684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).