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

C20H37ClN8O — CID 140644105

IUPAC2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1N1CCC(N2CCC2)CC1
InChIInChI=1S/C20H37ClN8O/c21-13-10-24-19-17(18(22)26-29(19)12-13)20(30)25-15-11-23-5-2-16(15)28-8-3-14(4-9-28)27-6-1-7-27/h13-19,23-24,26H,1-12,22H2,(H,25,30)
InChIKeyUNNUNZMLKZDNTR-UHFFFAOYSA-N
MW441.02 g/mol
LogP-1.74
Rot. Bonds4

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

2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644105) has the molecular formula C20H37ClN8O and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140644105
Molecular FormulaC20H37ClN8O
Molecular Weight441.02 g/mol
Exact Mass440.28
IUPAC Name2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1N1CCC(N2CCC2)CC1
InChIInChI=1S/C20H37ClN8O/c21-13-10-24-19-17(18(22)26-29(19)12-13)20(30)25-15-11-23-5-2-16(15)28-8-3-14(4-9-28)27-6-1-7-27/h13-19,23-24,26H,1-12,22H2,(H,25,30)
InChIKeyUNNUNZMLKZDNTR-UHFFFAOYSA-N
XLogP-1.74
TPSA100.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644105) is 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(Cl)CNC2C1C(=O)NC1CNCCC1N1CCC(N2CCC2)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UNNUNZMLKZDNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClN8O/c21-13-10-24-19-17(18(22)26-29(19)12-13)20(30)25-15-11-23-5-2-16(15)28-8-3-14(4-9-28)27-6-1-7-27/h13-19,23-24,26H,1-12,22H2,(H,25,30).
What are the key properties of 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.02 g/mol, XLogP of -1.74, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(azetidin-1-yl)piperidin-1-yl]piperidin-3-yl]-6-chloro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140644105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).