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

C25H33N7O4 — CID 121409158

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

4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409158) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 121409158
• Molecular Formula: C25H33N7O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.26
• IUPAC Name: 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• SMILES: COC[C@@H](C)Oc1nc(C(=O)NCC2(C)COC2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
• InChI: InChI=1S/C25H33N7O4/c1-16(12-34-3)36-24-30-21(22(33)28-13-25(2)14-35-15-25)29-23(31-24)32-9-6-17(7-10-32)19-11-27-20-18(19)5-4-8-26-20/h4-5,8,11,16-17H,6-7,9-10,12-15H2,1-3H3,(H,26,27)(H,28,33)/t16-/m1/s1
• InChIKey: YCLWDMDQAVKIAT-MRXNPFEDSA-N
• XLogP: 2.31
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 121409158) is 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-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-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(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)NCC2(C)COC2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.

What is the InChIKey of 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The InChIKey is YCLWDMDQAVKIAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-16(12-34-3)36-24-30-21(22(33)28-13-25(2)14-35-15-25)29-23(31-24)32-9-6-17(7-10-32)19-11-27-20-18(19)5-4-8-26-20/h4-5,8,11,16-17H,6-7,9-10,12-15H2,1-3H3,(H,26,27)(H,28,33)/t16-/m1/s1.

What are the key properties of 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).