1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C25H27FN8O2 — CID 67276534

IUPAC1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@@H]5C[C@H]4CO5)n2)CCN(c2ncc(F)cn2)C3)cc1
InChIInChI=1S/C25H27FN8O2/c1-2-27-25(35)30-17-5-3-15(4-6-17)22-31-21-13-33(24-28-10-16(26)11-29-24)8-7-20(21)23(32-22)34-12-19-9-18(34)14-36-19/h3-6,10-11,18-19H,2,7-9,12-14H2,1H3,(H2,27,30,35)/t18-,19-/m0/s1
InChIKeyJBFQBNLTFJUHDW-OALUTQOASA-N
MW490.54 g/mol
LogP2.75
Rot. Bonds5

About 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67276534) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID67276534
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@@H]5C[C@H]4CO5)n2)CCN(c2ncc(F)cn2)C3)cc1
InChIInChI=1S/C25H27FN8O2/c1-2-27-25(35)30-17-5-3-15(4-6-17)22-31-21-13-33(24-28-10-16(26)11-29-24)8-7-20(21)23(32-22)34-12-19-9-18(34)14-36-19/h3-6,10-11,18-19H,2,7-9,12-14H2,1H3,(H2,27,30,35)/t18-,19-/m0/s1
InChIKeyJBFQBNLTFJUHDW-OALUTQOASA-N
XLogP2.75
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67276534) is 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4C[C@@H]5C[C@H]4CO5)n2)CCN(c2ncc(F)cn2)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is JBFQBNLTFJUHDW-OALUTQOASA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-2-27-25(35)30-17-5-3-15(4-6-17)22-31-21-13-33(24-28-10-16(26)11-29-24)8-7-20(21)23(32-22)34-12-19-9-18(34)14-36-19/h3-6,10-11,18-19H,2,7-9,12-14H2,1H3,(H2,27,30,35)/t18-,19-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 490.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67276534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).