N-[(2R)-3,3-dimethylbutan-2-yl]-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

C27H39N7O4 — CID 126680811

IUPACN-[(2R)-3,3-dimethylbutan-2-yl]-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)N[C@H](C)C(C)(C)C)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C27H39N7O4/c1-16(15-36-6)38-26-32-23(24(35)30-17(2)27(3,4)5)31-25(33-26)34-12-9-18(10-13-34)19-14-29-22-21(19)20(37-7)8-11-28-22/h8,11,14,16-18H,9-10,12-13,15H2,1-7H3,(H,28,29)(H,30,35)/t16-,17-/m1/s1
InChIKeyLDPRREXOOWMEAI-IAGOWNOFSA-N
MW525.65 g/mol
LogP3.72
Rot. Bonds9

About N-[(2R)-3,3-dimethylbutan-2-yl]-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-[(2R)-3,3-dimethylbutan-2-yl]-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 126680811) has the molecular formula C27H39N7O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[(2R)-3,3-dimethylbutan-2-yl]-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-[(2R)-3,3-dimethylbutan-2-yl]-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 CID126680811
Molecular FormulaC27H39N7O4
Molecular Weight525.65 g/mol
Exact Mass525.31
IUPAC NameN-[(2R)-3,3-dimethylbutan-2-yl]-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)N[C@H](C)C(C)(C)C)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1
InChIInChI=1S/C27H39N7O4/c1-16(15-36-6)38-26-32-23(24(35)30-17(2)27(3,4)5)31-25(33-26)34-12-9-18(10-13-34)19-14-29-22-21(19)20(37-7)8-11-28-22/h8,11,14,16-18H,9-10,12-13,15H2,1-7H3,(H,28,29)(H,30,35)/t16-,17-/m1/s1
InChIKeyLDPRREXOOWMEAI-IAGOWNOFSA-N
XLogP3.72
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-3,3-dimethylbutan-2-yl]-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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3-dimethylbutan-2-yl]-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-[(2R)-3,3-dimethylbutan-2-yl]-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 126680811) is N-[(2R)-3,3-dimethylbutan-2-yl]-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-[(2R)-3,3-dimethylbutan-2-yl]-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-[(2R)-3,3-dimethylbutan-2-yl]-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)N[C@H](C)C(C)(C)C)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.
What is the InChIKey of N-[(2R)-3,3-dimethylbutan-2-yl]-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 LDPRREXOOWMEAI-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H39N7O4/c1-16(15-36-6)38-26-32-23(24(35)30-17(2)27(3,4)5)31-25(33-26)34-12-9-18(10-13-34)19-14-29-22-21(19)20(37-7)8-11-28-22/h8,11,14,16-18H,9-10,12-13,15H2,1-7H3,(H,28,29)(H,30,35)/t16-,17-/m1/s1.
What are the key properties of N-[(2R)-3,3-dimethylbutan-2-yl]-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-[(2R)-3,3-dimethylbutan-2-yl]-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 525.65 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-dimethylbutan-2-yl]-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 126680811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).