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

C18H31FN8O — CID 137284519

IUPAC2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCN(C2CCNCC2NC(=O)c2c(N)nn3c2NCC(F)C3)CC1
InChIInChI=1S/C18H31FN8O/c1-2-25-5-7-26(8-6-25)14-3-4-21-10-13(14)23-18(28)15-16(20)24-27-11-12(19)9-22-17(15)27/h12-14,21-22H,2-11H2,1H3,(H2,20,24)(H,23,28)
InChIKeyAWDQCKFWSSBEBD-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.67
Rot. Bonds4

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

2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137284519) has the molecular formula C18H31FN8O and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137284519
Molecular FormulaC18H31FN8O
Molecular Weight394.50 g/mol
Exact Mass394.26
IUPAC Name2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCN(C2CCNCC2NC(=O)c2c(N)nn3c2NCC(F)C3)CC1
InChIInChI=1S/C18H31FN8O/c1-2-25-5-7-26(8-6-25)14-3-4-21-10-13(14)23-18(28)15-16(20)24-27-11-12(19)9-22-17(15)27/h12-14,21-22H,2-11H2,1H3,(H2,20,24)(H,23,28)
InChIKeyAWDQCKFWSSBEBD-UHFFFAOYSA-N
XLogP-0.67
TPSA103.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137284519) is 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN1CCN(C2CCNCC2NC(=O)c2c(N)nn3c2NCC(F)C3)CC1.
What is the InChIKey of 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AWDQCKFWSSBEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN8O/c1-2-25-5-7-26(8-6-25)14-3-4-21-10-13(14)23-18(28)15-16(20)24-27-11-12(19)9-22-17(15)27/h12-14,21-22H,2-11H2,1H3,(H2,20,24)(H,23,28).
What are the key properties of 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]-6-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137284519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).