4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide

C33H37N7O3S — CID 144992221

IUPAC4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESCN(C/C=C/C(=O)N1CCC(NC(=S)c2c(Oc3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)ccnc2N)C1)C1CC1
InChIInChI=1S/C33H37N7O3S/c1-39(25-8-9-25)17-2-3-29(41)40-18-14-24(20-40)37-33(44)30-27(13-16-36-31(30)34)43-26-10-6-22(7-11-26)32(42)38-28-19-23(12-15-35-28)21-4-5-21/h2-3,6-7,10-13,15-16,19,21,24-25H,4-5,8-9,14,17-18,20H2,1H3,(H2,34,36)(H,37,44)(H,35,38,42)/b3-2+
InChIKeyCSOQSRHHVVIQBK-NSCUHMNNSA-N
MW611.77 g/mol
LogP4.50
Rot. Bonds11

About 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide

4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 144992221) has the molecular formula C33H37N7O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide
PubChem CID144992221
Molecular FormulaC33H37N7O3S
Molecular Weight611.77 g/mol
Exact Mass611.27
IUPAC Name4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESCN(C/C=C/C(=O)N1CCC(NC(=S)c2c(Oc3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)ccnc2N)C1)C1CC1
InChIInChI=1S/C33H37N7O3S/c1-39(25-8-9-25)17-2-3-29(41)40-18-14-24(20-40)37-33(44)30-27(13-16-36-31(30)34)43-26-10-6-22(7-11-26)32(42)38-28-19-23(12-15-35-28)21-4-5-21/h2-3,6-7,10-13,15-16,19,21,24-25H,4-5,8-9,14,17-18,20H2,1H3,(H2,34,36)(H,37,44)(H,35,38,42)/b3-2+
InChIKeyCSOQSRHHVVIQBK-NSCUHMNNSA-N
XLogP4.50
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide
CID 118623313
4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide
CID 144992222
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
CID 118623267
4-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-propyl-2-pyridinyl)benzamide
CID 118623234
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide
CID 118623270
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 118623610
(E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118623173
4-[[4-amino-6-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]-phosphanylidenemethyl]-N-(5-cyano-1,3-thiazol-2-yl)benzamide
CID 144819388
4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90162877
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
4-[4-amino-7-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 123551774
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 118623239

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 144992221) is 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide is CN(C/C=C/C(=O)N1CCC(NC(=S)c2c(Oc3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)ccnc2N)C1)C1CC1.
What is the InChIKey of 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The InChIKey is CSOQSRHHVVIQBK-NSCUHMNNSA-N. The full InChI is InChI=1S/C33H37N7O3S/c1-39(25-8-9-25)17-2-3-29(41)40-18-14-24(20-40)37-33(44)30-27(13-16-36-31(30)34)43-26-10-6-22(7-11-26)32(42)38-28-19-23(12-15-35-28)21-4-5-21/h2-3,6-7,10-13,15-16,19,21,24-25H,4-5,8-9,14,17-18,20H2,1H3,(H2,34,36)(H,37,44)(H,35,38,42)/b3-2+.
What are the key properties of 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 611.77 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamothioyl]-4-pyridinyl]oxy]-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 144992221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).