3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine

C21H27FN6 — CID 170260141

IUPAC3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC#C/C(F)=C\C=C(\CC)CC(C)Nc1ccn2ncc(C3CCNNC3)c2n1
InChIInChI=1S/C21H27FN6/c1-4-16(6-7-18(22)5-2)12-15(3)26-20-9-11-28-21(27-20)19(14-25-28)17-8-10-23-24-13-17/h2,6-7,9,11,14-15,17,23-24H,4,8,10,12-13H2,1,3H3,(H,26,27)/b16-6-,18-7+
InChIKeyPVHWQHWZUQSOLN-FAKNLOEVSA-N
MW382.49 g/mol
LogP3.32
Rot. Bonds7

About 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine

3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 170260141) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID170260141
Molecular FormulaC21H27FN6
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC Name3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC#C/C(F)=C\C=C(\CC)CC(C)Nc1ccn2ncc(C3CCNNC3)c2n1
InChIInChI=1S/C21H27FN6/c1-4-16(6-7-18(22)5-2)12-15(3)26-20-9-11-28-21(27-20)19(14-25-28)17-8-10-23-24-13-17/h2,6-7,9,11,14-15,17,23-24H,4,8,10,12-13H2,1,3H3,(H,26,27)/b16-6-,18-7+
InChIKeyPVHWQHWZUQSOLN-FAKNLOEVSA-N
XLogP3.32
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 170260141) is 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine is C#C/C(F)=C\C=C(\CC)CC(C)Nc1ccn2ncc(C3CCNNC3)c2n1.
What is the InChIKey of 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is PVHWQHWZUQSOLN-FAKNLOEVSA-N. The full InChI is InChI=1S/C21H27FN6/c1-4-16(6-7-18(22)5-2)12-15(3)26-20-9-11-28-21(27-20)19(14-25-28)17-8-10-23-24-13-17/h2,6-7,9,11,14-15,17,23-24H,4,8,10,12-13H2,1,3H3,(H,26,27)/b16-6-,18-7+.
What are the key properties of 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine?
3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 382.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 170260141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).