N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

C24H28FN9O — CID 170222767

IUPACN-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C24H28FN9O/c1-15-20(13-33(3)31-15)29-24-27-12-18(25)22(30-24)17-11-26-23-16(17)5-4-6-19(23)28-21(35)14-34-9-7-32(2)8-10-34/h4-6,11-13,26H,7-10,14H2,1-3H3,(H,28,35)(H,27,29,30)
InChIKeyNUZNPDMWZUETAS-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.74
Rot. Bonds6

About N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 170222767) has the molecular formula C24H28FN9O and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID170222767
Molecular FormulaC24H28FN9O
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC NameN-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C24H28FN9O/c1-15-20(13-33(3)31-15)29-24-27-12-18(25)22(30-24)17-11-26-23-16(17)5-4-6-19(23)28-21(35)14-34-9-7-32(2)8-10-34/h4-6,11-13,26H,7-10,14H2,1-3H3,(H,28,35)(H,27,29,30)
InChIKeyNUZNPDMWZUETAS-UHFFFAOYSA-N
XLogP2.74
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 170144820
ethane;N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145279625
N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166669691
(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
CID 169079913
3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-methyl-1H-indol-7-amine
CID 167088857
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
CID 135240384
(2R,4S)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-4-methoxypyrrolidine-2-carboxamide
CID 175945802
(2S)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)butanamide
CID 135240393
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 135240320
(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 170150661
N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 164817651
(2R)-N-[3-[2-[[2-(aminomethyl)-4-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 155228610

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 170222767) is N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is Cc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)CN4CCN(C)CC4)cccc23)n1.
What is the InChIKey of N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is NUZNPDMWZUETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O/c1-15-20(13-33(3)31-15)29-24-27-12-18(25)22(30-24)17-11-26-23-16(17)5-4-6-19(23)28-21(35)14-34-9-7-32(2)8-10-34/h4-6,11-13,26H,7-10,14H2,1-3H3,(H,28,35)(H,27,29,30).
What are the key properties of N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 477.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 170222767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).