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

C22H30N6O4S — CID 59239174

IUPAC1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(S(C)(=O)=O)CC3)cc1
InChIInChI=1S/C22H30N6O4S/c1-4-23-22(29)24-17-7-5-16(6-8-17)20-25-19-9-10-27(33(3,30)31)13-18(19)21(26-20)28-11-12-32-14-15(28)2/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1
InChIKeyNSMZIMGRQWNLOV-HNNXBMFYSA-N
MW474.59 g/mol
LogP1.83
Rot. Bonds5

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

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 59239174) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
PubChem CID59239174
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(S(C)(=O)=O)CC3)cc1
InChIInChI=1S/C22H30N6O4S/c1-4-23-22(29)24-17-7-5-16(6-8-17)20-25-19-9-10-27(33(3,30)31)13-18(19)21(26-20)28-11-12-32-14-15(28)2/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1
InChIKeyNSMZIMGRQWNLOV-HNNXBMFYSA-N
XLogP1.83
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-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-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea (CID 59239174) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(S(C)(=O)=O)CC3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is NSMZIMGRQWNLOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-4-23-22(29)24-17-7-5-16(6-8-17)20-25-19-9-10-27(33(3,30)31)13-18(19)21(26-20)28-11-12-32-14-15(28)2/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 474.59 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 59239174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).