N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

C29H32N8O2 — CID 122596916

IUPACN-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1
InChIInChI=1S/C29H32N8O2/c1-3-19-17-31-37-26(16-25(35-28(19)37)36-14-6-7-21(30)18-36)32-23-8-5-9-24(15-23)34-29(39)20-10-12-22(13-11-20)33-27(38)4-2/h4-5,8-13,15-17,21,32H,2-3,6-7,14,18,30H2,1H3,(H,33,38)(H,34,39)
InChIKeyQIBVHEYIZGRSSA-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.34
Rot. Bonds8

About N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide

N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 122596916) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID122596916
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC NameN-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1
InChIInChI=1S/C29H32N8O2/c1-3-19-17-31-37-26(16-25(35-28(19)37)36-14-6-7-21(30)18-36)32-23-8-5-9-24(15-23)34-29(39)20-10-12-22(13-11-20)33-27(38)4-2/h4-5,8-13,15-17,21,32H,2-3,6-7,14,18,30H2,1H3,(H,33,38)(H,34,39)
InChIKeyQIBVHEYIZGRSSA-UHFFFAOYSA-N
XLogP4.34
TPSA129.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135139337
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 146180336
ethane;4-[[3-ethyl-5-[3-(hydroxymethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfinamide
CID 142946941
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 145163977
N-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide
CID 146180221
(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
CID 177358833
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 170358162
N-[2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)benzimidazol-5-yl]benzamide
CID 69406409
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-pyrrolidin-1-ylquinazolin-7-yl]prop-2-enamide
CID 163288740
4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 161376803
2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
CID 162137725

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 122596916) is N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1.
What is the InChIKey of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is QIBVHEYIZGRSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-3-19-17-31-37-26(16-25(35-28(19)37)36-14-6-7-21(30)18-36)32-23-8-5-9-24(15-23)34-29(39)20-10-12-22(13-11-20)33-27(38)4-2/h4-5,8-13,15-17,21,32H,2-3,6-7,14,18,30H2,1H3,(H,33,38)(H,34,39).
What are the key properties of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 524.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 122596916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).