2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

C27H29N7O — CID 167557877

IUPAC2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCOC1(C)CN(Cc2ccc(Cc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1
InChIInChI=1S/C27H29N7O/c1-19-5-4-6-22(30-19)26-29-14-12-24(33-26)31-23-11-13-28-25(32-23)15-20-7-9-21(10-8-20)16-34-17-27(2,18-34)35-3/h4-14H,15-18H2,1-3H3,(H,28,29,31,32,33)
InChIKeyDGEXFMBFMKRVGU-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.19
Rot. Bonds8

About 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine

2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (PubChem CID 167557877) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
PubChem CID167557877
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine
SMILESCOC1(C)CN(Cc2ccc(Cc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1
InChIInChI=1S/C27H29N7O/c1-19-5-4-6-22(30-19)26-29-14-12-24(33-26)31-23-11-13-28-25(32-23)15-20-7-9-21(10-8-20)16-34-17-27(2,18-34)35-3/h4-14H,15-18H2,1-3H3,(H,28,29,31,32,33)
InChIKeyDGEXFMBFMKRVGU-UHFFFAOYSA-N
XLogP4.19
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine (CID 167557877) is 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is COC1(C)CN(Cc2ccc(Cc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1.
What is the InChIKey of 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
The InChIKey is DGEXFMBFMKRVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-19-5-4-6-22(30-19)26-29-14-12-24(33-26)31-23-11-13-28-25(32-23)15-20-7-9-21(10-8-20)16-34-17-27(2,18-34)35-3/h4-14H,15-18H2,1-3H3,(H,28,29,31,32,33).
What are the key properties of 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine?
2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine has a molecular weight of 467.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]methyl]-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 167557877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).