N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C26H33N7O4 — CID 121408970

IUPACN-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC23CC(C2)C3)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C26H33N7O4/c1-15(14-35-2)37-25-30-22(23(34)32-26-10-16(11-26)12-26)29-24(31-25)33-8-5-17(6-9-33)18-13-28-21-20(18)19(36-3)4-7-27-21/h4,7,13,15-17H,5-6,8-12,14H2,1-3H3,(H,27,28)(H,32,34)/t15-,16?,26?/m1/s1
InChIKeyIHFCDTLXFRYVPO-SBOLLAQSSA-N
MW507.60 g/mol
LogP2.84
Rot. Bonds9

About N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121408970) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121408970
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC23CC(C2)C3)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C26H33N7O4/c1-15(14-35-2)37-25-30-22(23(34)32-26-10-16(11-26)12-26)29-24(31-25)33-8-5-17(6-9-33)18-13-28-21-20(18)19(36-3)4-7-27-21/h4,7,13,15-17H,5-6,8-12,14H2,1-3H3,(H,27,28)(H,32,34)/t15-,16?,26?/m1/s1
InChIKeyIHFCDTLXFRYVPO-SBOLLAQSSA-N
XLogP2.84
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 121408970) is N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NC23CC(C2)C3)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is IHFCDTLXFRYVPO-SBOLLAQSSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-15(14-35-2)37-25-30-22(23(34)32-26-10-16(11-26)12-26)29-24(31-25)33-8-5-17(6-9-33)18-13-28-21-20(18)19(36-3)4-7-27-21/h4,7,13,15-17H,5-6,8-12,14H2,1-3H3,(H,27,28)(H,32,34)/t15-,16?,26?/m1/s1.
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121408970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).