2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine

C29H32F2N8O2 — CID 118162976

IUPAC2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine
SMILESFCCN1CC(Nc2ccc(Nc3ncc4ccnc(-c5cc(OCCN6CCOCC6)ccc5F)c4n3)cn2)C1
InChIInChI=1S/C29H32F2N8O2/c30-6-8-39-18-22(19-39)35-26-4-1-21(17-33-26)36-29-34-16-20-5-7-32-28(27(20)37-29)24-15-23(2-3-25(24)31)41-14-11-38-9-12-40-13-10-38/h1-5,7,15-17,22H,6,8-14,18-19H2,(H,33,35)(H,34,36,37)
InChIKeyMTVQYMVNXWAEFW-UHFFFAOYSA-N
MW562.63 g/mol
LogP3.75
Rot. Bonds11

About 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine

2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine (PubChem CID 118162976) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine
PubChem CID118162976
Molecular FormulaC29H32F2N8O2
Molecular Weight562.63 g/mol
Exact Mass562.26
IUPAC Name2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine
SMILESFCCN1CC(Nc2ccc(Nc3ncc4ccnc(-c5cc(OCCN6CCOCC6)ccc5F)c4n3)cn2)C1
InChIInChI=1S/C29H32F2N8O2/c30-6-8-39-18-22(19-39)35-26-4-1-21(17-33-26)36-29-34-16-20-5-7-32-28(27(20)37-29)24-15-23(2-3-25(24)31)41-14-11-38-9-12-40-13-10-38/h1-5,7,15-17,22H,6,8-14,18-19H2,(H,33,35)(H,34,36,37)
InChIKeyMTVQYMVNXWAEFW-UHFFFAOYSA-N
XLogP3.75
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine?
The IUPAC name of 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine (CID 118162976) is 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine.
What is the SMILES notation for 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine?
The canonical SMILES for 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine is FCCN1CC(Nc2ccc(Nc3ncc4ccnc(-c5cc(OCCN6CCOCC6)ccc5F)c4n3)cn2)C1.
What is the InChIKey of 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine?
The InChIKey is MTVQYMVNXWAEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c30-6-8-39-18-22(19-39)35-26-4-1-21(17-33-26)36-29-34-16-20-5-7-32-28(27(20)37-29)24-15-23(2-3-25(24)31)41-14-11-38-9-12-40-13-10-38/h1-5,7,15-17,22H,6,8-14,18-19H2,(H,33,35)(H,34,36,37).
What are the key properties of 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine?
2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine has a molecular weight of 562.63 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-N-[8-[2-fluoro-5-(2-morpholin-4-ylethoxy)phenyl]pyrido[3,4-d]pyrimidin-2-yl]pyridine-2,5-diamine is sourced from PubChem (CID 118162976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).