(3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol

C25H29N7O2 — CID 130363053

IUPAC(3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](O)C[C@@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C25H29N7O2/c1-30-14-19(33)12-22(30)16-3-2-4-17(11-16)23-13-20(24-25(26)27-15-29-32(23)24)21-5-8-28-31(21)18-6-9-34-10-7-18/h2-5,8,11,13,15,18-19,22,33H,6-7,9-10,12,14H2,1H3,(H2,26,27,29)/t19-,22+/m0/s1
InChIKeyVASMGUMQMAMBIP-SIKLNZKXSA-N
MW459.55 g/mol
LogP2.93
Rot. Bonds4

About (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol

(3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol (PubChem CID 130363053) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol
PubChem CID130363053
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](O)C[C@@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C25H29N7O2/c1-30-14-19(33)12-22(30)16-3-2-4-17(11-16)23-13-20(24-25(26)27-15-29-32(23)24)21-5-8-28-31(21)18-6-9-34-10-7-18/h2-5,8,11,13,15,18-19,22,33H,6-7,9-10,12,14H2,1H3,(H2,26,27,29)/t19-,22+/m0/s1
InChIKeyVASMGUMQMAMBIP-SIKLNZKXSA-N
XLogP2.93
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol (CID 130363053) is (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol is CN1C[C@@H](O)C[C@@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol?
The InChIKey is VASMGUMQMAMBIP-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-30-14-19(33)12-22(30)16-3-2-4-17(11-16)23-13-20(24-25(26)27-15-29-32(23)24)21-5-8-28-31(21)18-6-9-34-10-7-18/h2-5,8,11,13,15,18-19,22,33H,6-7,9-10,12,14H2,1H3,(H2,26,27,29)/t19-,22+/m0/s1.
What are the key properties of (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol?
(3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol has a molecular weight of 459.55 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 130363053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).