(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide

C27H37N7O — CID 170599160

IUPAC(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(CNc2cc(N[C@@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C27H37N7O/c1-6-8-25(35)32-20-10-7-9-19(13-20)15-28-24-14-23(31-21-11-12-27(4,5)29-16-21)33-26-22(18(2)3)17-30-34(24)26/h6-10,13-14,17-18,21,28-29H,11-12,15-16H2,1-5H3,(H,31,33)(H,32,35)/b8-6+/t21-/m1/s1
InChIKeyOMZHNSSOLJBKLM-HSTAZWAASA-N
MW475.64 g/mol
LogP4.92
Rot. Bonds8

About (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide

(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide (PubChem CID 170599160) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
PubChem CID170599160
Molecular FormulaC27H37N7O
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(CNc2cc(N[C@@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C27H37N7O/c1-6-8-25(35)32-20-10-7-9-19(13-20)15-28-24-14-23(31-21-11-12-27(4,5)29-16-21)33-26-22(18(2)3)17-30-34(24)26/h6-10,13-14,17-18,21,28-29H,11-12,15-16H2,1-5H3,(H,31,33)(H,32,35)/b8-6+/t21-/m1/s1
InChIKeyOMZHNSSOLJBKLM-HSTAZWAASA-N
XLogP4.92
TPSA95.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide (CID 170599160) is (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(CNc2cc(N[C@@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide?
The InChIKey is OMZHNSSOLJBKLM-HSTAZWAASA-N. The full InChI is InChI=1S/C27H37N7O/c1-6-8-25(35)32-20-10-7-9-19(13-20)15-28-24-14-23(31-21-11-12-27(4,5)29-16-21)33-26-22(18(2)3)17-30-34(24)26/h6-10,13-14,17-18,21,28-29H,11-12,15-16H2,1-5H3,(H,31,33)(H,32,35)/b8-6+/t21-/m1/s1.
What are the key properties of (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide?
(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide has a molecular weight of 475.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide is sourced from PubChem (CID 170599160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).