[4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H28FN5O2 — CID 171344297

IUPAC[4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C29H28FN5O2/c1-34-15-17-35(18-16-34)28(36)22-7-10-24(11-8-22)32-29-31-14-13-26(33-29)25-12-9-23(30)19-27(25)37-20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,31,32,33)
InChIKeyAHQHEHDDNPVVAB-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.99
Rot. Bonds7

About [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 171344297) has the molecular formula C29H28FN5O2 and a molecular weight of 497.57 g/mol. Its IUPAC name is [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID171344297
Molecular FormulaC29H28FN5O2
Molecular Weight497.57 g/mol
Exact Mass497.22
IUPAC Name[4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C29H28FN5O2/c1-34-15-17-35(18-16-34)28(36)22-7-10-24(11-8-22)32-29-31-14-13-26(33-29)25-12-9-23(30)19-27(25)37-20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,31,32,33)
InChIKeyAHQHEHDDNPVVAB-UHFFFAOYSA-N
XLogP4.99
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 171344297) is [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AHQHEHDDNPVVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2/c1-34-15-17-35(18-16-34)28(36)22-7-10-24(11-8-22)32-29-31-14-13-26(33-29)25-12-9-23(30)19-27(25)37-20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,31,32,33).
What are the key properties of [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 497.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 171344297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).