3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one

C30H29ClFN7O — CID 6480873

IUPAC3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
SMILESNc1nc(NC2C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccc(F)cc32)ncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H29ClFN7O/c31-22-8-6-20(7-9-22)16-21-18-34-30(36-28(21)33)35-27-25-17-23(32)10-11-26(25)39(29(27)40)19-37-12-14-38(15-13-37)24-4-2-1-3-5-24/h1-11,17-18,27H,12-16,19H2,(H3,33,34,35,36)
InChIKeyGJUHWIXXUHWRJT-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.72
Rot. Bonds7

About 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one (PubChem CID 6480873) has the molecular formula C30H29ClFN7O and a molecular weight of 558.06 g/mol. Its IUPAC name is 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
PubChem CID6480873
Molecular FormulaC30H29ClFN7O
Molecular Weight558.06 g/mol
Exact Mass557.21
IUPAC Name3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
SMILESNc1nc(NC2C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccc(F)cc32)ncc1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H29ClFN7O/c31-22-8-6-20(7-9-22)16-21-18-34-30(36-28(21)33)35-27-25-17-23(32)10-11-26(25)39(29(27)40)19-37-12-14-38(15-13-37)24-4-2-1-3-5-24/h1-11,17-18,27H,12-16,19H2,(H3,33,34,35,36)
InChIKeyGJUHWIXXUHWRJT-UHFFFAOYSA-N
XLogP4.72
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
CID 6480869
3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one
CID 6480868
(3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 156963633
3-(3-chlorophenyl)imino-1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 1281804
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 16648576
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one
CID 11820726
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3,3-diphenylpyrrolidine-2,5-dione
CID 71531907
N-[(3R)-5-fluoro-2-oxo-1-(2-phenylethyl)-3H-indol-3-yl]acetamide
CID 7677929
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
2-(4-chlorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 42266128
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]quinoline
CID 174498519

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
The IUPAC name of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one (CID 6480873) is 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one.
What is the SMILES notation for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
The canonical SMILES for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one is Nc1nc(NC2C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccc(F)cc32)ncc1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
The InChIKey is GJUHWIXXUHWRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN7O/c31-22-8-6-20(7-9-22)16-21-18-34-30(36-28(21)33)35-27-25-17-23(32)10-11-26(25)39(29(27)40)19-37-12-14-38(15-13-37)24-4-2-1-3-5-24/h1-11,17-18,27H,12-16,19H2,(H3,33,34,35,36).
What are the key properties of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one has a molecular weight of 558.06 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one is sourced from PubChem (CID 6480873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).