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

C23H41ClFN9O2 — CID 140644047

IUPAC2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)C2CCN(C3C(Cl)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
InChIInChI=1S/C23H41ClFN9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(24)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(25)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)
InChIKeyLDVMLHRFDMFAEP-UHFFFAOYSA-N
MW530.09 g/mol
LogP-2.47
Rot. Bonds4

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

2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140644047) has the molecular formula C23H41ClFN9O2 and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140644047
Molecular FormulaC23H41ClFN9O2
Molecular Weight530.09 g/mol
Exact Mass529.31
IUPAC Name2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)C2CCN(C3C(Cl)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1
InChIInChI=1S/C23H41ClFN9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(24)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(25)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35)
InChIKeyLDVMLHRFDMFAEP-UHFFFAOYSA-N
XLogP-2.47
TPSA121.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-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-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140644047) is 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)C2CCN(C3C(Cl)CNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CC2)CC1.
What is the InChIKey of 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LDVMLHRFDMFAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41ClFN9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(24)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(25)10-28-21(18)34/h14-21,27-28,30H,2-13,26H2,1H3,(H,29,35).
What are the key properties of 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.09 g/mol, XLogP of -2.47, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140644047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).