3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine

C24H29FN6O2 — CID 118320531

IUPAC3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
SMILESCOc1ccc(CN2CCN(c3nc4cnc(C)cc4nc3N[C@@H]3CCOC3)CC2)c(F)c1
InChIInChI=1S/C24H29FN6O2/c1-16-11-21-22(13-26-16)29-24(23(28-21)27-18-5-10-33-15-18)31-8-6-30(7-9-31)14-17-3-4-19(32-2)12-20(17)25/h3-4,11-13,18H,5-10,14-15H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyBYUFHJCIUUMTIT-GOSISDBHSA-N
MW452.53 g/mol
LogP3.00
Rot. Bonds6

About 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine

3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine (PubChem CID 118320531) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
PubChem CID118320531
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine
SMILESCOc1ccc(CN2CCN(c3nc4cnc(C)cc4nc3N[C@@H]3CCOC3)CC2)c(F)c1
InChIInChI=1S/C24H29FN6O2/c1-16-11-21-22(13-26-16)29-24(23(28-21)27-18-5-10-33-15-18)31-8-6-30(7-9-31)14-17-3-4-19(32-2)12-20(17)25/h3-4,11-13,18H,5-10,14-15H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyBYUFHJCIUUMTIT-GOSISDBHSA-N
XLogP3.00
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
The IUPAC name of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine (CID 118320531) is 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine.
What is the SMILES notation for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
The canonical SMILES for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine is COc1ccc(CN2CCN(c3nc4cnc(C)cc4nc3N[C@@H]3CCOC3)CC2)c(F)c1.
What is the InChIKey of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
The InChIKey is BYUFHJCIUUMTIT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16-11-21-22(13-26-16)29-24(23(28-21)27-18-5-10-33-15-18)31-8-6-30(7-9-31)14-17-3-4-19(32-2)12-20(17)25/h3-4,11-13,18H,5-10,14-15H2,1-2H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine?
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine has a molecular weight of 452.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-7-methyl-N-[(3R)-oxolan-3-yl]pyrido[3,4-b]pyrazin-2-amine is sourced from PubChem (CID 118320531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).