3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one

C22H23N7O2 — CID 166451292

IUPAC3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one
SMILESNc1nc(N=C2C(=O)N(CN3CCNCC3)c3ccccc32)ncc1Cc1ccco1
InChIInChI=1S/C22H23N7O2/c23-20-15(12-16-4-3-11-31-16)13-25-22(27-20)26-19-17-5-1-2-6-18(17)29(21(19)30)14-28-9-7-24-8-10-28/h1-6,11,13,24H,7-10,12,14H2,(H2,23,25,27)
InChIKeyAWEZLAGPYJMJEJ-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.57
Rot. Bonds5

About 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one

3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one (PubChem CID 166451292) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one.

Molecular Properties

Compound Name3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one
PubChem CID166451292
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one
SMILESNc1nc(N=C2C(=O)N(CN3CCNCC3)c3ccccc32)ncc1Cc1ccco1
InChIInChI=1S/C22H23N7O2/c23-20-15(12-16-4-3-11-31-16)13-25-22(27-20)26-19-17-5-1-2-6-18(17)29(21(19)30)14-28-9-7-24-8-10-28/h1-6,11,13,24H,7-10,12,14H2,(H2,23,25,27)
InChIKeyAWEZLAGPYJMJEJ-UHFFFAOYSA-N
XLogP1.57
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperidin-1-ylmethyl)indol-2-one
CID 166451291
(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
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
CID 15954215
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one
CID 15954200
3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one
CID 73205454
1-[(4-benzylpiperazin-1-yl)methyl]-3-[4-[[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]iminoindol-2-one
CID 100817066
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
1-(piperidin-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 3463607
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-phenyliminoindol-2-one
CID 1018072
3-[(6-methyl-1,3-benzothiazol-2-yl)imino]-1-(morpholin-4-ylmethyl)indol-2-one
CID 75078986
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
2-methyl-4-(piperazin-1-ylmethyl)-1,4-benzothiazin-3-one
CID 84616440

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one?
The IUPAC name of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one (CID 166451292) is 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one.
What is the SMILES notation for 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one?
The canonical SMILES for 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one is Nc1nc(N=C2C(=O)N(CN3CCNCC3)c3ccccc32)ncc1Cc1ccco1.
What is the InChIKey of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one?
The InChIKey is AWEZLAGPYJMJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c23-20-15(12-16-4-3-11-31-16)13-25-22(27-20)26-19-17-5-1-2-6-18(17)29(21(19)30)14-28-9-7-24-8-10-28/h1-6,11,13,24H,7-10,12,14H2,(H2,23,25,27).
What are the key properties of 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one?
3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one has a molecular weight of 417.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(furan-2-ylmethyl)pyrimidin-2-yl]imino-1-(piperazin-1-ylmethyl)indol-2-one is sourced from PubChem (CID 166451292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).