5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide

C25H24N6O2 — CID 146610155

IUPAC5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ncc(-c2c[nH]c3ncc(N4CC5(COC5)C4)cc23)cn1)c1ccccc1
InChIInChI=1S/C25H24N6O2/c1-16(17-5-3-2-4-6-17)30-24(32)23-26-8-18(9-27-23)21-11-29-22-20(21)7-19(10-28-22)31-12-25(13-31)14-33-15-25/h2-11,16H,12-15H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1
InChIKeyVQNCRPDSXXTDPL-INIZCTEOSA-N
MW440.51 g/mol
LogP3.35
Rot. Bonds5

About 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide

5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide (PubChem CID 146610155) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide
PubChem CID146610155
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ncc(-c2c[nH]c3ncc(N4CC5(COC5)C4)cc23)cn1)c1ccccc1
InChIInChI=1S/C25H24N6O2/c1-16(17-5-3-2-4-6-17)30-24(32)23-26-8-18(9-27-23)21-11-29-22-20(21)7-19(10-28-22)31-12-25(13-31)14-33-15-25/h2-11,16H,12-15H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1
InChIKeyVQNCRPDSXXTDPL-INIZCTEOSA-N
XLogP3.35
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?
The IUPAC name of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide (CID 146610155) is 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide is C[C@H](NC(=O)c1ncc(-c2c[nH]c3ncc(N4CC5(COC5)C4)cc23)cn1)c1ccccc1.
What is the InChIKey of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?
The InChIKey is VQNCRPDSXXTDPL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-16(17-5-3-2-4-6-17)30-24(32)23-26-8-18(9-27-23)21-11-29-22-20(21)7-19(10-28-22)31-12-25(13-31)14-33-15-25/h2-11,16H,12-15H2,1H3,(H,28,29)(H,30,32)/t16-/m0/s1.
What are the key properties of 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide?
5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 146610155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).