2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide

C29H35N9O3 — CID 66841003

IUPAC2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cc(Nc2ncc(C(N)=O)c(Nc3cccc4c3cnn4C)n2)ccc1OCC(C)N1CCCCC1
InChIInChI=1S/C29H35N9O3/c1-18(38-12-5-4-6-13-38)17-41-26-11-10-20(14-24(26)33-19(2)39)34-29-31-15-22(27(30)40)28(36-29)35-23-8-7-9-25-21(23)16-32-37(25)3/h7-11,14-16,18H,4-6,12-13,17H2,1-3H3,(H2,30,40)(H,33,39)(H2,31,34,35,36)
InChIKeyDOCXICNYBYXPCT-UHFFFAOYSA-N
MW557.66 g/mol
LogP4.16
Rot. Bonds10

About 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide

2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 66841003) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID66841003
Molecular FormulaC29H35N9O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cc(Nc2ncc(C(N)=O)c(Nc3cccc4c3cnn4C)n2)ccc1OCC(C)N1CCCCC1
InChIInChI=1S/C29H35N9O3/c1-18(38-12-5-4-6-13-38)17-41-26-11-10-20(14-24(26)33-19(2)39)34-29-31-15-22(27(30)40)28(36-29)35-23-8-7-9-25-21(23)16-32-37(25)3/h7-11,14-16,18H,4-6,12-13,17H2,1-3H3,(H2,30,40)(H,33,39)(H2,31,34,35,36)
InChIKeyDOCXICNYBYXPCT-UHFFFAOYSA-N
XLogP4.16
TPSA152.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide
CID 58098748
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
CID 71554573
4-(2-methoxy-3-pyridin-3-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 171818573
4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 58014921
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
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CID 163291324
2-(2-aminobutylamino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide
CID 67001909
2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 66841229
2-[[(2S)-2-amino-3-methoxypropyl]amino]-4-(naphthalen-1-ylamino)pyrimidine-5-carboxamide
CID 142786034
2-[[5-chloro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 153304887
2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 171626474

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide (CID 66841003) is 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide is CC(=O)Nc1cc(Nc2ncc(C(N)=O)c(Nc3cccc4c3cnn4C)n2)ccc1OCC(C)N1CCCCC1.
What is the InChIKey of 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is DOCXICNYBYXPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-18(38-12-5-4-6-13-38)17-41-26-11-10-20(14-24(26)33-19(2)39)34-29-31-15-22(27(30)40)28(36-29)35-23-8-7-9-25-21(23)16-32-37(25)3/h7-11,14-16,18H,4-6,12-13,17H2,1-3H3,(H2,30,40)(H,33,39)(H2,31,34,35,36).
What are the key properties of 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide?
2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66841003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).