N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

C23H27N5O2 — CID 135302986

IUPACN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)Cc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C23H27N5O2/c29-13-17(12-16-4-2-1-3-5-16)27-22(30)19-7-11-28(14-23(19)8-9-23)21-18-6-10-24-20(18)25-15-26-21/h1-6,10,15,17,19,29H,7-9,11-14H2,(H,27,30)(H,24,25,26)/t17-,19?/m1/s1
InChIKeyPVXQZMOKDYXWBJ-DUSLRRAJSA-N
MW405.50 g/mol
LogP2.28
Rot. Bonds6

About N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (PubChem CID 135302986) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
PubChem CID135302986
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
SMILESO=C(N[C@@H](CO)Cc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C23H27N5O2/c29-13-17(12-16-4-2-1-3-5-16)27-22(30)19-7-11-28(14-23(19)8-9-23)21-18-6-10-24-20(18)25-15-26-21/h1-6,10,15,17,19,29H,7-9,11-14H2,(H,27,30)(H,24,25,26)/t17-,19?/m1/s1
InChIKeyPVXQZMOKDYXWBJ-DUSLRRAJSA-N
XLogP2.28
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide (CID 135302986) is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is O=C(N[C@@H](CO)Cc1ccccc1)C1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
The InChIKey is PVXQZMOKDYXWBJ-DUSLRRAJSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-13-17(12-16-4-2-1-3-5-16)27-22(30)19-7-11-28(14-23(19)8-9-23)21-18-6-10-24-20(18)25-15-26-21/h1-6,10,15,17,19,29H,7-9,11-14H2,(H,27,30)(H,24,25,26)/t17-,19?/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide?
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide is sourced from PubChem (CID 135302986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).