4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C24H28N8O3 — CID 121409100

IUPAC4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](CO)NC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C24H28N8O3/c1-14(12-33)28-22(34)21-29-23(31-24(30-21)35-13-17-9-16(17)10-25)32-7-4-15(5-8-32)19-11-27-20-18(19)3-2-6-26-20/h2-3,6,11,14-17,33H,4-5,7-9,12-13H2,1H3,(H,26,27)(H,28,34)/t14-,16+,17-/m1/s1
InChIKeyGEUVOYNQVOWBQY-HYVNUMGLSA-N
MW476.54 g/mol
LogP1.78
Rot. Bonds8

About 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409100) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409100
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](CO)NC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C24H28N8O3/c1-14(12-33)28-22(34)21-29-23(31-24(30-21)35-13-17-9-16(17)10-25)32-7-4-15(5-8-32)19-11-27-20-18(19)3-2-6-26-20/h2-3,6,11,14-17,33H,4-5,7-9,12-13H2,1H3,(H,26,27)(H,28,34)/t14-,16+,17-/m1/s1
InChIKeyGEUVOYNQVOWBQY-HYVNUMGLSA-N
XLogP1.78
TPSA152.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 121409100) is 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is C[C@H](CO)NC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is GEUVOYNQVOWBQY-HYVNUMGLSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-14(12-33)28-22(34)21-29-23(31-24(30-21)35-13-17-9-16(17)10-25)32-7-4-15(5-8-32)19-11-27-20-18(19)3-2-6-26-20/h2-3,6,11,14-17,33H,4-5,7-9,12-13H2,1H3,(H,26,27)(H,28,34)/t14-,16+,17-/m1/s1.
What are the key properties of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).