1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C27H35F2N7O3 — CID 67276293

IUPAC1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC(=O)N2CCC(F)(F)C2)C3)cc1
InChIInChI=1S/C27H35F2N7O3/c1-3-30-26(38)31-20-6-4-19(5-7-20)24-32-22-14-34(15-23(37)35-11-9-27(28,29)17-35)10-8-21(22)25(33-24)36-12-13-39-16-18(36)2/h4-7,18H,3,8-17H2,1-2H3,(H2,30,31,38)/t18-/m0/s1
InChIKeyWBOWVYOJNZTFMV-SFHVURJKSA-N
MW543.62 g/mol
LogP2.74
Rot. Bonds6

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

1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 67276293) has the molecular formula C27H35F2N7O3 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID67276293
Molecular FormulaC27H35F2N7O3
Molecular Weight543.62 g/mol
Exact Mass543.28
IUPAC Name1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC(=O)N2CCC(F)(F)C2)C3)cc1
InChIInChI=1S/C27H35F2N7O3/c1-3-30-26(38)31-20-6-4-19(5-7-20)24-32-22-14-34(15-23(37)35-11-9-27(28,29)17-35)10-8-21(22)25(33-24)36-12-13-39-16-18(36)2/h4-7,18H,3,8-17H2,1-2H3,(H2,30,31,38)/t18-/m0/s1
InChIKeyWBOWVYOJNZTFMV-SFHVURJKSA-N
XLogP2.74
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 67276293) is 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC(=O)N2CCC(F)(F)C2)C3)cc1.
What is the InChIKey of 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is WBOWVYOJNZTFMV-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35F2N7O3/c1-3-30-26(38)31-20-6-4-19(5-7-20)24-32-22-14-34(15-23(37)35-11-9-27(28,29)17-35)10-8-21(22)25(33-24)36-12-13-39-16-18(36)2/h4-7,18H,3,8-17H2,1-2H3,(H2,30,31,38)/t18-/m0/s1.
What are the key properties of 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 543.62 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 67276293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).