1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea

C25H26ClFN6O — CID 102532132

IUPAC1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea
SMILESCc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIInChI=1S/C25H26ClFN6O/c1-15-16(2)30-24-22(15)23(28-14-29-24)17-5-10-21(20(27)13-17)31-25(34)33(12-11-32(3)4)19-8-6-18(26)7-9-19/h5-10,13-14H,11-12H2,1-4H3,(H,31,34)(H,28,29,30)
InChIKeyQDUKHGDUOWEEHN-UHFFFAOYSA-N
MW480.98 g/mol
LogP5.63
Rot. Bonds6

About 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea

1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea (PubChem CID 102532132) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea
PubChem CID102532132
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea
SMILESCc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIInChI=1S/C25H26ClFN6O/c1-15-16(2)30-24-22(15)23(28-14-29-24)17-5-10-21(20(27)13-17)31-25(34)33(12-11-32(3)4)19-8-6-18(26)7-9-19/h5-10,13-14H,11-12H2,1-4H3,(H,31,34)(H,28,29,30)
InChIKeyQDUKHGDUOWEEHN-UHFFFAOYSA-N
XLogP5.63
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.98
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea (CID 102532132) is 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea is Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C.
What is the InChIKey of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea?
The InChIKey is QDUKHGDUOWEEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c1-15-16(2)30-24-22(15)23(28-14-29-24)17-5-10-21(20(27)13-17)31-25(34)33(12-11-32(3)4)19-8-6-18(26)7-9-19/h5-10,13-14H,11-12H2,1-4H3,(H,31,34)(H,28,29,30).
What are the key properties of 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea?
1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea has a molecular weight of 480.98 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea is sourced from PubChem (CID 102532132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).