1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C24H28N8O3 — CID 159512493

IUPAC1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESC[C@H](CO)CC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3c[nH]c4nccnc34)CC2)n1
InChIInChI=1S/C24H28N8O3/c1-15(12-33)10-18(34)20-29-22(31-23(30-20)35-14-24(13-25)4-5-24)32-8-2-16(3-9-32)17-11-28-21-19(17)26-6-7-27-21/h6-7,11,15-16,33H,2-5,8-10,12,14H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyMATVGUNLEDFSIJ-HNNXBMFYSA-N
MW476.54 g/mol
LogP2.41
Rot. Bonds9

About 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 159512493) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID159512493
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESC[C@H](CO)CC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3c[nH]c4nccnc34)CC2)n1
InChIInChI=1S/C24H28N8O3/c1-15(12-33)10-18(34)20-29-22(31-23(30-20)35-14-24(13-25)4-5-24)32-8-2-16(3-9-32)17-11-28-21-19(17)26-6-7-27-21/h6-7,11,15-16,33H,2-5,8-10,12,14H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyMATVGUNLEDFSIJ-HNNXBMFYSA-N
XLogP2.41
TPSA153.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 159512493) is 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is C[C@H](CO)CC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3c[nH]c4nccnc34)CC2)n1.
What is the InChIKey of 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is MATVGUNLEDFSIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-15(12-33)10-18(34)20-29-22(31-23(30-20)35-14-24(13-25)4-5-24)32-8-2-16(3-9-32)17-11-28-21-19(17)26-6-7-27-21/h6-7,11,15-16,33H,2-5,8-10,12,14H2,1H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 476.54 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159512493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).