[(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid

C34H38ClFN6O2 — CID 69203459

IUPAC[(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)c(C(c2cc(Cl)ccc2F)N(C(=O)O)c2ccnc(Nc3ccc(CCN4CCN(C)CC4)cc3)n2)c(C)c1
InChIInChI=1S/C34H38ClFN6O2/c1-22-19-23(2)31(24(3)20-22)32(28-21-26(35)7-10-29(28)36)42(34(43)44)30-11-13-37-33(39-30)38-27-8-5-25(6-9-27)12-14-41-17-15-40(4)16-18-41/h5-11,13,19-21,32H,12,14-18H2,1-4H3,(H,43,44)(H,37,38,39)
InChIKeyFONBACFTCZCATC-UHFFFAOYSA-N
MW617.17 g/mol
LogP7.00
Rot. Bonds9

About [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid

[(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69203459) has the molecular formula C34H38ClFN6O2 and a molecular weight of 617.17 g/mol. Its IUPAC name is [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69203459
Molecular FormulaC34H38ClFN6O2
Molecular Weight617.17 g/mol
Exact Mass616.27
IUPAC Name[(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCc1cc(C)c(C(c2cc(Cl)ccc2F)N(C(=O)O)c2ccnc(Nc3ccc(CCN4CCN(C)CC4)cc3)n2)c(C)c1
InChIInChI=1S/C34H38ClFN6O2/c1-22-19-23(2)31(24(3)20-22)32(28-21-26(35)7-10-29(28)36)42(34(43)44)30-11-13-37-33(39-30)38-27-8-5-25(6-9-27)12-14-41-17-15-40(4)16-18-41/h5-11,13,19-21,32H,12,14-18H2,1-4H3,(H,43,44)(H,37,38,39)
InChIKeyFONBACFTCZCATC-UHFFFAOYSA-N
XLogP7.00
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.17
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid (CID 69203459) is [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)c(C(c2cc(Cl)ccc2F)N(C(=O)O)c2ccnc(Nc3ccc(CCN4CCN(C)CC4)cc3)n2)c(C)c1.
What is the InChIKey of [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is FONBACFTCZCATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN6O2/c1-22-19-23(2)31(24(3)20-22)32(28-21-26(35)7-10-29(28)36)42(34(43)44)30-11-13-37-33(39-30)38-27-8-5-25(6-9-27)12-14-41-17-15-40(4)16-18-41/h5-11,13,19-21,32H,12,14-18H2,1-4H3,(H,43,44)(H,37,38,39).
What are the key properties of [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
[(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 617.17 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-fluorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).