N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide

C26H29N7O2 — CID 121404172

IUPACN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C26H29N7O2/c1-5-25(34)29-21-16-22(24(35-4)15-18(21)9-8-13-32(2)3)31-26-27-12-11-20(30-26)19-17-28-33-14-7-6-10-23(19)33/h5-7,10-12,14-17H,1,8-9,13H2,2-4H3,(H,29,34)(H,27,30,31)
InChIKeyOAXQKPPMQLREDM-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.16
Rot. Bonds10

About N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide

N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 121404172) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID121404172
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC NameN-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1CCCN(C)C
InChIInChI=1S/C26H29N7O2/c1-5-25(34)29-21-16-22(24(35-4)15-18(21)9-8-13-32(2)3)31-26-27-12-11-20(30-26)19-17-28-33-14-7-6-10-23(19)33/h5-7,10-12,14-17H,1,8-9,13H2,2-4H3,(H,29,34)(H,27,30,31)
InChIKeyOAXQKPPMQLREDM-UHFFFAOYSA-N
XLogP4.16
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
CID 86677313
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138705141
CID 145016786
CID 145016786
N,N-dimethylpropan-1-amine;N-[4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-propylphenyl]prop-2-enamide
CID 156713246
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 158800181
CID 170567939
CID 170567939
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2-propylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 139313549

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (CID 121404172) is N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1CCCN(C)C.
What is the InChIKey of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is OAXQKPPMQLREDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-5-25(34)29-21-16-22(24(35-4)15-18(21)9-8-13-32(2)3)31-26-27-12-11-20(30-26)19-17-28-33-14-7-6-10-23(19)33/h5-7,10-12,14-17H,1,8-9,13H2,2-4H3,(H,29,34)(H,27,30,31).
What are the key properties of N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 471.57 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)propyl]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 121404172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).