N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide

C26H30N6O3S — CID 59380092

IUPACN-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCNC(=O)Nc1ccc(-c2nc(CSc3ccc(NC(C)=O)cc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C26H30N6O3S/c1-17-15-35-13-12-32(17)24-14-22(16-36-23-10-8-20(9-11-23)28-18(2)33)29-25(31-24)19-4-6-21(7-5-19)30-26(34)27-3/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,33)(H2,27,30,34)/t17-/m0/s1
InChIKeyAAFMIQLUPGCHDP-KRWDZBQOSA-N
MW506.63 g/mol
LogP4.37
Rot. Bonds7

About N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 59380092) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
PubChem CID59380092
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCNC(=O)Nc1ccc(-c2nc(CSc3ccc(NC(C)=O)cc3)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C26H30N6O3S/c1-17-15-35-13-12-32(17)24-14-22(16-36-23-10-8-20(9-11-23)28-18(2)33)29-25(31-24)19-4-6-21(7-5-19)30-26(34)27-3/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,33)(H2,27,30,34)/t17-/m0/s1
InChIKeyAAFMIQLUPGCHDP-KRWDZBQOSA-N
XLogP4.37
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427743
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[pyridin-4-yl(sulfanyl)methyl]pyrimidin-2-yl]phenyl]urea
CID 87544958
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
1-[4-[4-[(4-fluorophenyl)-sulfanylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-methylurea
CID 87544256
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanol;[4-[4-(hydroxymethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 87634481
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 24804328
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102
1-[4-[4-(5-fluoro-2-methylsulfanylphenyl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-methylurea
CID 89463486

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide (CID 59380092) is N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide is CNC(=O)Nc1ccc(-c2nc(CSc3ccc(NC(C)=O)cc3)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is AAFMIQLUPGCHDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-17-15-35-13-12-32(17)24-14-22(16-36-23-10-8-20(9-11-23)28-18(2)33)29-25(31-24)19-4-6-21(7-5-19)30-26(34)27-3/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,28,33)(H2,27,30,34)/t17-/m0/s1.
What are the key properties of N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide?
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 506.63 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 59380092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).