8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine

C22H28FN5O — CID 166506458

IUPAC8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine
SMILESCCOc1ccc(C(C)(C)NC)c2cc(Nc3ccnc(C(C)(C)F)n3)ncc12
InChIInChI=1S/C22H28FN5O/c1-7-29-17-9-8-16(22(4,5)24-6)14-12-19(26-13-15(14)17)27-18-10-11-25-20(28-18)21(2,3)23/h8-13,24H,7H2,1-6H3,(H,25,26,27,28)
InChIKeyRSEFCYLEKANKHX-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.83
Rot. Bonds7

About 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine

8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine (PubChem CID 166506458) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine
PubChem CID166506458
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine
SMILESCCOc1ccc(C(C)(C)NC)c2cc(Nc3ccnc(C(C)(C)F)n3)ncc12
InChIInChI=1S/C22H28FN5O/c1-7-29-17-9-8-16(22(4,5)24-6)14-12-19(26-13-15(14)17)27-18-10-11-25-20(28-18)21(2,3)23/h8-13,24H,7H2,1-6H3,(H,25,26,27,28)
InChIKeyRSEFCYLEKANKHX-UHFFFAOYSA-N
XLogP4.83
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine?
The IUPAC name of 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine (CID 166506458) is 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine.
What is the SMILES notation for 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine?
The canonical SMILES for 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine is CCOc1ccc(C(C)(C)NC)c2cc(Nc3ccnc(C(C)(C)F)n3)ncc12.
What is the InChIKey of 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine?
The InChIKey is RSEFCYLEKANKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-7-29-17-9-8-16(22(4,5)24-6)14-12-19(26-13-15(14)17)27-18-10-11-25-20(28-18)21(2,3)23/h8-13,24H,7H2,1-6H3,(H,25,26,27,28).
What are the key properties of 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine?
8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine has a molecular weight of 397.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-N-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-5-[2-(methylamino)propan-2-yl]isoquinolin-3-amine is sourced from PubChem (CID 166506458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).