4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide

C27H29N9O3 — CID 123688270

IUPAC4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide
SMILESCN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncco4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C27H29N9O3/c1-34(19-8-9-19)12-2-3-21(37)35-13-10-20(15-35)36-25-22(24(28)30-16-31-25)23(33-36)17-4-6-18(7-5-17)26(38)32-27-29-11-14-39-27/h2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38)/t20-/m1/s1
InChIKeyYEIIWQGSMUNZSY-HXUWFJFHSA-N
MW527.59 g/mol
LogP2.74
Rot. Bonds8

About 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide

4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide (PubChem CID 123688270) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide
PubChem CID123688270
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide
SMILESCN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncco4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C27H29N9O3/c1-34(19-8-9-19)12-2-3-21(37)35-13-10-20(15-35)36-25-22(24(28)30-16-31-25)23(33-36)17-4-6-18(7-5-17)26(38)32-27-29-11-14-39-27/h2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38)/t20-/m1/s1
InChIKeyYEIIWQGSMUNZSY-HXUWFJFHSA-N
XLogP2.74
TPSA148.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide (CID 123688270) is 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide is CN(CC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncco4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide?
The InChIKey is YEIIWQGSMUNZSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-34(19-8-9-19)12-2-3-21(37)35-13-10-20(15-35)36-25-22(24(28)30-16-31-25)23(33-36)17-4-6-18(7-5-17)26(38)32-27-29-11-14-39-27/h2-7,11,14,16,19-20H,8-10,12-13,15H2,1H3,(H2,28,30,31)(H,29,32,38)/t20-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide?
4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide has a molecular weight of 527.59 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 123688270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).