(E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide

C27H37N7O2 — CID 170358283

IUPAC(E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)Nc1cccc(CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C27H37N7O2/c1-5-18(4)27(36)32-21-8-6-7-19(11-21)13-30-25-12-24(29-14-20-9-10-28-16-23(20)35)33-26-22(17(2)3)15-31-34(25)26/h5-8,11-12,15,17,20,23,28,30,35H,9-10,13-14,16H2,1-4H3,(H,29,33)(H,32,36)/b18-5+/t20-,23+/m1/s1
InChIKeyDEPLEJGAKLNYNJ-XQDVSVMHSA-N
MW491.64 g/mol
LogP3.75
Rot. Bonds9

About (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide

(E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide (PubChem CID 170358283) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide
PubChem CID170358283
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name(E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)Nc1cccc(CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C27H37N7O2/c1-5-18(4)27(36)32-21-8-6-7-19(11-21)13-30-25-12-24(29-14-20-9-10-28-16-23(20)35)33-26-22(17(2)3)15-31-34(25)26/h5-8,11-12,15,17,20,23,28,30,35H,9-10,13-14,16H2,1-4H3,(H,29,33)(H,32,36)/b18-5+/t20-,23+/m1/s1
InChIKeyDEPLEJGAKLNYNJ-XQDVSVMHSA-N
XLogP3.75
TPSA115.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide (CID 170358283) is (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)Nc1cccc(CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide?
The InChIKey is DEPLEJGAKLNYNJ-XQDVSVMHSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-5-18(4)27(36)32-21-8-6-7-19(11-21)13-30-25-12-24(29-14-20-9-10-28-16-23(20)35)33-26-22(17(2)3)15-31-34(25)26/h5-8,11-12,15,17,20,23,28,30,35H,9-10,13-14,16H2,1-4H3,(H,29,33)(H,32,36)/b18-5+/t20-,23+/m1/s1.
What are the key properties of (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide?
(E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide has a molecular weight of 491.64 g/mol, XLogP of 3.75, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methylbut-2-enamide is sourced from PubChem (CID 170358283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).