2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H33F2N9O2 — CID 137284526

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)c3c(N)nn4c3NCC(F)C4)CC2)C1
InChIInChI=1S/C21H33F2N9O2/c1-29-9-12(10-29)21(34)31-4-2-30(3-5-31)17-14(23)7-25-8-15(17)27-20(33)16-18(24)28-32-11-13(22)6-26-19(16)32/h12-15,17,25-26H,2-11H2,1H3,(H2,24,28)(H,27,33)
InChIKeyAMCSAZRLQJTWOO-UHFFFAOYSA-N
MW481.55 g/mol
LogP-1.66
Rot. Bonds4

About 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137284526) has the molecular formula C21H33F2N9O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137284526
Molecular FormulaC21H33F2N9O2
Molecular Weight481.55 g/mol
Exact Mass481.27
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)c3c(N)nn4c3NCC(F)C4)CC2)C1
InChIInChI=1S/C21H33F2N9O2/c1-29-9-12(10-29)21(34)31-4-2-30(3-5-31)17-14(23)7-25-8-15(17)27-20(33)16-18(24)28-32-11-13(22)6-26-19(16)32/h12-15,17,25-26H,2-11H2,1H3,(H2,24,28)(H,27,33)
InChIKeyAMCSAZRLQJTWOO-UHFFFAOYSA-N
XLogP-1.66
TPSA123.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137284526) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC(C(=O)N2CCN(C3C(F)CNCC3NC(=O)c3c(N)nn4c3NCC(F)C4)CC2)C1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AMCSAZRLQJTWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N9O2/c1-29-9-12(10-29)21(34)31-4-2-30(3-5-31)17-14(23)7-25-8-15(17)27-20(33)16-18(24)28-32-11-13(22)6-26-19(16)32/h12-15,17,25-26H,2-11H2,1H3,(H2,24,28)(H,27,33).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 481.55 g/mol, XLogP of -1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137284526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).