4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide

C30H32FN7O2 — CID 130330448

IUPAC4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide
SMILESCN1CCN(C(O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5)cc4)n3)cc2)CC1
InChIInChI=1S/C30H32FN7O2/c1-37-15-17-38(18-16-37)27(39)19-21-7-11-25(12-8-21)35-30-32-20-26(31)28(36-30)33-24-13-9-22(10-14-24)29(40)34-23-5-3-2-4-6-23/h2-14,20,27,39H,15-19H2,1H3,(H,34,40)(H2,32,33,35,36)
InChIKeyRSOREUIJLKYZSW-UHFFFAOYSA-N
MW541.63 g/mol
LogP4.46
Rot. Bonds9

About 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide

4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide (PubChem CID 130330448) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide
PubChem CID130330448
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide
SMILESCN1CCN(C(O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5)cc4)n3)cc2)CC1
InChIInChI=1S/C30H32FN7O2/c1-37-15-17-38(18-16-37)27(39)19-21-7-11-25(12-8-21)35-30-32-20-26(31)28(36-30)33-24-13-9-22(10-14-24)29(40)34-23-5-3-2-4-6-23/h2-14,20,27,39H,15-19H2,1H3,(H,34,40)(H2,32,33,35,36)
InChIKeyRSOREUIJLKYZSW-UHFFFAOYSA-N
XLogP4.46
TPSA105.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide?
The IUPAC name of 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide (CID 130330448) is 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide.
What is the SMILES notation for 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide?
The canonical SMILES for 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide is CN1CCN(C(O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide?
The InChIKey is RSOREUIJLKYZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-37-15-17-38(18-16-37)27(39)19-21-7-11-25(12-8-21)35-30-32-20-26(31)28(36-30)33-24-13-9-22(10-14-24)29(40)34-23-5-3-2-4-6-23/h2-14,20,27,39H,15-19H2,1H3,(H,34,40)(H2,32,33,35,36).
What are the key properties of 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide?
4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide has a molecular weight of 541.63 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-[4-[2-hydroxy-2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]-N-phenylbenzamide is sourced from PubChem (CID 130330448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).