2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H29ClN6O3 — CID 134577718

IUPAC2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1O[C@@H]1CCOC1
InChIInChI=1S/C16H29ClN6O3/c17-9-5-20-15-13(14(18)22-23(15)7-9)16(24)21-11-6-19-3-1-12(11)26-10-2-4-25-8-10/h9-15,19-20,22H,1-8,18H2,(H,21,24)/t9?,10-,11?,12?,13?,14?,15?/m1/s1
InChIKeyZCBWGKDDUPTMGF-WLRBYXKJSA-N
MW388.90 g/mol
LogP-2.10
Rot. Bonds4

About 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134577718) has the molecular formula C16H29ClN6O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134577718
Molecular FormulaC16H29ClN6O3
Molecular Weight388.90 g/mol
Exact Mass388.20
IUPAC Name2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1O[C@@H]1CCOC1
InChIInChI=1S/C16H29ClN6O3/c17-9-5-20-15-13(14(18)22-23(15)7-9)16(24)21-11-6-19-3-1-12(11)26-10-2-4-25-8-10/h9-15,19-20,22H,1-8,18H2,(H,21,24)/t9?,10-,11?,12?,13?,14?,15?/m1/s1
InChIKeyZCBWGKDDUPTMGF-WLRBYXKJSA-N
XLogP-2.10
TPSA112.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 5-2.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134577718) is 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1O[C@@H]1CCOC1.
What is the InChIKey of 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZCBWGKDDUPTMGF-WLRBYXKJSA-N. The full InChI is InChI=1S/C16H29ClN6O3/c17-9-5-20-15-13(14(18)22-23(15)7-9)16(24)21-11-6-19-3-1-12(11)26-10-2-4-25-8-10/h9-15,19-20,22H,1-8,18H2,(H,21,24)/t9?,10-,11?,12?,13?,14?,15?/m1/s1.
What are the key properties of 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 388.90 g/mol, XLogP of -2.10, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134577718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).