(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

C33H37FN6O3 — CID 11842847

IUPAC(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccc(F)cc1OC(C)C
InChIInChI=1S/C33H37FN6O3/c1-22(2)42-29-21-25(34)9-14-28(29)40(33(41)43-31-23(3)7-6-8-24(31)4)30-15-16-35-32(37-30)36-26-10-12-27(13-11-26)39-19-17-38(5)18-20-39/h6-16,21-22H,17-20H2,1-5H3,(H,35,36,37)
InChIKeyDUPIDHLQYAARAM-UHFFFAOYSA-N
MW584.70 g/mol
LogP6.85
Rot. Bonds8

About (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11842847) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
PubChem CID11842847
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccc(F)cc1OC(C)C
InChIInChI=1S/C33H37FN6O3/c1-22(2)42-29-21-25(34)9-14-28(29)40(33(41)43-31-23(3)7-6-8-24(31)4)30-15-16-35-32(37-30)36-26-10-12-27(13-11-26)39-19-17-38(5)18-20-39/h6-16,21-22H,17-20H2,1-5H3,(H,35,36,37)
InChIKeyDUPIDHLQYAARAM-UHFFFAOYSA-N
XLogP6.85
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 11842847) is (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is Cc1cccc(C)c1OC(=O)N(c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1)c1ccc(F)cc1OC(C)C.
What is the InChIKey of (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is DUPIDHLQYAARAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-22(2)42-29-21-25(34)9-14-28(29)40(33(41)43-31-23(3)7-6-8-24(31)4)30-15-16-35-32(37-30)36-26-10-12-27(13-11-26)39-19-17-38(5)18-20-39/h6-16,21-22H,17-20H2,1-5H3,(H,35,36,37).
What are the key properties of (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 584.70 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11842847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).