N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

C27H30N6O3S — CID 167275248

IUPACN-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCOc1ccc(-c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)cn1
InChIInChI=1S/C27H30N6O3S/c1-17(2)20-6-7-23(33-14-18(15-33)16-37(4,34)35)22-13-29-25(11-21(20)22)31-24-9-10-28-27(32-24)19-5-8-26(36-3)30-12-19/h5-13,17-18H,14-16H2,1-4H3,(H,28,29,31,32)
InChIKeyFKUUVSGANRIXNW-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.44
Rot. Bonds8

About N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (PubChem CID 167275248) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
PubChem CID167275248
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC NameN-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
SMILESCOc1ccc(-c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)cn1
InChIInChI=1S/C27H30N6O3S/c1-17(2)20-6-7-23(33-14-18(15-33)16-37(4,34)35)22-13-29-25(11-21(20)22)31-24-9-10-28-27(32-24)19-5-8-26(36-3)30-12-19/h5-13,17-18H,14-16H2,1-4H3,(H,28,29,31,32)
InChIKeyFKUUVSGANRIXNW-UHFFFAOYSA-N
XLogP4.44
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The IUPAC name of N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine (CID 167275248) is N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine.
What is the SMILES notation for N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The canonical SMILES for N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is COc1ccc(-c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)cn1.
What is the InChIKey of N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
The InChIKey is FKUUVSGANRIXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-17(2)20-6-7-23(33-14-18(15-33)16-37(4,34)35)22-13-29-25(11-21(20)22)31-24-9-10-28-27(32-24)19-5-8-26(36-3)30-12-19/h5-13,17-18H,14-16H2,1-4H3,(H,28,29,31,32).
What are the key properties of N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine?
N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine has a molecular weight of 518.64 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine is sourced from PubChem (CID 167275248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).