1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

C27H30FN5O3 — CID 175670505

IUPAC1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C27H30FN5O3/c1-18(2)36-24-17-21(28)7-8-23(24)19-9-10-29-25(16-19)31-27(35)30-22-6-4-5-20(15-22)26(34)33-13-11-32(3)12-14-33/h4-10,15-18H,11-14H2,1-3H3,(H2,29,30,31,35)
InChIKeyGSLHDZCTAHKMDW-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 175670505) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID175670505
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C27H30FN5O3/c1-18(2)36-24-17-21(28)7-8-23(24)19-9-10-29-25(16-19)31-27(35)30-22-6-4-5-20(15-22)26(34)33-13-11-32(3)12-14-33/h4-10,15-18H,11-14H2,1-3H3,(H2,29,30,31,35)
InChIKeyGSLHDZCTAHKMDW-UHFFFAOYSA-N
XLogP4.71
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea with MolForge

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Related Compounds

Sonidegib
CID 24775005
Mppf F-18
CID 449646
4-Fluoro-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 6603915
2-[[3-(Trifluoromethyl)phenyl]amino]-N-[3-[4-(2-isopropoxyphenyl)piperazine-1-yl]-2-hydroxypropyl]-3-pyridinecarboxamide
CID 9915752
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyridin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440296
4-[6-amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]-N-(2-morpholinoethyl)benzamide
CID 53312237
1-(3,5-Dimethyl-4-methoxybenzoyl)-4-[3-[(1-methylethyl)amino]-2-pyridinyl]piperazine
CID 455376
4-(18F)fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-yl(18F)benzamide
CID 449647
2-(4-Ethoxyphenyl)-4-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinoline
CID 3238892
3-[3-(3-Benzyloxy-pyridin-2-yl)-ureido]-benzamide
CID 11639129
Pyrimidine-4-carboxamide, 81
CID 44520954
Pyrimidine-4-carboxamide, 82
CID 44520967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 175670505) is 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea is CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is GSLHDZCTAHKMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-18(2)36-24-17-21(28)7-8-23(24)19-9-10-29-25(16-19)31-27(35)30-22-6-4-5-20(15-22)26(34)33-13-11-32(3)12-14-33/h4-10,15-18H,11-14H2,1-3H3,(H2,29,30,31,35).
What are the key properties of 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 491.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 175670505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).