1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea

C25H26FN7O2 — CID 58931412

IUPAC1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea
SMILESCN1CCN(Cc2cc3c(Oc4ccc(NC(=O)Nc5ccc(F)cc5)cc4)ncnc3[nH]2)CC1
InChIInChI=1S/C25H26FN7O2/c1-32-10-12-33(13-11-32)15-20-14-22-23(29-20)27-16-28-24(22)35-21-8-6-19(7-9-21)31-25(34)30-18-4-2-17(26)3-5-18/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,29)(H2,30,31,34)
InChIKeyNXHQFXRRCSMQLB-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.28
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea

1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea (PubChem CID 58931412) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea
PubChem CID58931412
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea
SMILESCN1CCN(Cc2cc3c(Oc4ccc(NC(=O)Nc5ccc(F)cc5)cc4)ncnc3[nH]2)CC1
InChIInChI=1S/C25H26FN7O2/c1-32-10-12-33(13-11-32)15-20-14-22-23(29-20)27-16-28-24(22)35-21-8-6-19(7-9-21)31-25(34)30-18-4-2-17(26)3-5-18/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,29)(H2,30,31,34)
InChIKeyNXHQFXRRCSMQLB-UHFFFAOYSA-N
XLogP4.28
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
CID 58930961
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 155206361
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] 6-aminopyrimidine-4-carboxylate
CID 152645998
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58272792
1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
1-(3-methoxyphenyl)-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
CID 71575214
1-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 135386724
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
CID 58272324

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea (CID 58931412) is 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea is CN1CCN(Cc2cc3c(Oc4ccc(NC(=O)Nc5ccc(F)cc5)cc4)ncnc3[nH]2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea?
The InChIKey is NXHQFXRRCSMQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-32-10-12-33(13-11-32)15-20-14-22-23(29-20)27-16-28-24(22)35-21-8-6-19(7-9-21)31-25(34)30-18-4-2-17(26)3-5-18/h2-9,14,16H,10-13,15H2,1H3,(H,27,28,29)(H2,30,31,34).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea has a molecular weight of 475.53 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea is sourced from PubChem (CID 58931412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).