3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide

C24H29N7O2 — CID 170222109

IUPAC3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide
SMILESCC1(C)Cc2c(-c3cccc(-c4cnc(N)c(C(=O)NC5CNCCOC5)n4)c3)cnn2C1
InChIInChI=1S/C24H29N7O2/c1-24(2)9-20-18(11-28-31(20)14-24)15-4-3-5-16(8-15)19-12-27-22(25)21(30-19)23(32)29-17-10-26-6-7-33-13-17/h3-5,8,11-12,17,26H,6-7,9-10,13-14H2,1-2H3,(H2,25,27)(H,29,32)
InChIKeyQIKRZIJDJNOABL-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide

3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide (PubChem CID 170222109) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide
PubChem CID170222109
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide
SMILESCC1(C)Cc2c(-c3cccc(-c4cnc(N)c(C(=O)NC5CNCCOC5)n4)c3)cnn2C1
InChIInChI=1S/C24H29N7O2/c1-24(2)9-20-18(11-28-31(20)14-24)15-4-3-5-16(8-15)19-12-27-22(25)21(30-19)23(32)29-17-10-26-6-7-33-13-17/h3-5,8,11-12,17,26H,6-7,9-10,13-14H2,1-2H3,(H2,25,27)(H,29,32)
InChIKeyQIKRZIJDJNOABL-UHFFFAOYSA-N
XLogP1.89
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide (CID 170222109) is 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide is CC1(C)Cc2c(-c3cccc(-c4cnc(N)c(C(=O)NC5CNCCOC5)n4)c3)cnn2C1.
What is the InChIKey of 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide?
The InChIKey is QIKRZIJDJNOABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-24(2)9-20-18(11-28-31(20)14-24)15-4-3-5-16(8-15)19-12-27-22(25)21(30-19)23(32)29-17-10-26-6-7-33-13-17/h3-5,8,11-12,17,26H,6-7,9-10,13-14H2,1-2H3,(H2,25,27)(H,29,32).
What are the key properties of 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide?
3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)phenyl]-N-(1,4-oxazepan-6-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 170222109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).