1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea

C26H26FN9O3 — CID 67177535

IUPAC1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccon3)cc2)nc2c1CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C26H26FN9O3/c1-16-15-38-11-9-36(16)24-20-6-8-35(25-28-12-18(27)13-29-25)14-21(20)31-23(33-24)17-2-4-19(5-3-17)30-26(37)32-22-7-10-39-34-22/h2-5,7,10,12-13,16H,6,8-9,11,14-15H2,1H3,(H2,30,32,34,37)/t16-/m0/s1
InChIKeyDCNQXWCKKPOADA-INIZCTEOSA-N
MW531.55 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea

1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea (PubChem CID 67177535) has the molecular formula C26H26FN9O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea
PubChem CID67177535
Molecular FormulaC26H26FN9O3
Molecular Weight531.55 g/mol
Exact Mass531.21
IUPAC Name1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccon3)cc2)nc2c1CCN(c1ncc(F)cn1)C2
InChIInChI=1S/C26H26FN9O3/c1-16-15-38-11-9-36(16)24-20-6-8-35(25-28-12-18(27)13-29-25)14-21(20)31-23(33-24)17-2-4-19(5-3-17)30-26(37)32-22-7-10-39-34-22/h2-5,7,10,12-13,16H,6,8-9,11,14-15H2,1H3,(H2,30,32,34,37)/t16-/m0/s1
InChIKeyDCNQXWCKKPOADA-INIZCTEOSA-N
XLogP3.49
TPSA134.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea (CID 67177535) is 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccon3)cc2)nc2c1CCN(c1ncc(F)cn1)C2.
What is the InChIKey of 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?
The InChIKey is DCNQXWCKKPOADA-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26FN9O3/c1-16-15-38-11-9-36(16)24-20-6-8-35(25-28-12-18(27)13-29-25)14-21(20)31-23(33-24)17-2-4-19(5-3-17)30-26(37)32-22-7-10-39-34-22/h2-5,7,10,12-13,16H,6,8-9,11,14-15H2,1H3,(H2,30,32,34,37)/t16-/m0/s1.
What are the key properties of 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea?
1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea has a molecular weight of 531.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1,2-oxazol-3-yl)urea is sourced from PubChem (CID 67177535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).