[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate

C22H30N6O6S — CID 71553869

IUPAC[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate
SMILESCC(C)[C@@H](C)Nc1nc(Nc2ccc(C(=O)N3CCOCC3)c(OS(C)(=O)=O)c2)ncc1C(N)=O
InChIInChI=1S/C22H30N6O6S/c1-13(2)14(3)25-20-17(19(23)29)12-24-22(27-20)26-15-5-6-16(18(11-15)34-35(4,31)32)21(30)28-7-9-33-10-8-28/h5-6,11-14H,7-10H2,1-4H3,(H2,23,29)(H2,24,25,26,27)/t14-/m1/s1
InChIKeyGVRSVCODDXVQIV-CQSZACIVSA-N
MW506.59 g/mol
LogP1.59
Rot. Bonds9

About [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate

[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate (PubChem CID 71553869) has the molecular formula C22H30N6O6S and a molecular weight of 506.59 g/mol. Its IUPAC name is [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate
PubChem CID71553869
Molecular FormulaC22H30N6O6S
Molecular Weight506.59 g/mol
Exact Mass506.19
IUPAC Name[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate
SMILESCC(C)[C@@H](C)Nc1nc(Nc2ccc(C(=O)N3CCOCC3)c(OS(C)(=O)=O)c2)ncc1C(N)=O
InChIInChI=1S/C22H30N6O6S/c1-13(2)14(3)25-20-17(19(23)29)12-24-22(27-20)26-15-5-6-16(18(11-15)34-35(4,31)32)21(30)28-7-9-33-10-8-28/h5-6,11-14H,7-10H2,1-4H3,(H2,23,29)(H2,24,25,26,27)/t14-/m1/s1
InChIKeyGVRSVCODDXVQIV-CQSZACIVSA-N
XLogP1.59
TPSA165.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
CID 71554573
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxyphenyl] methanesulfonate
CID 71554313
[5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]phenyl] methanesulfonate
CID 78109762
[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71554052
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
(R)-[4-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl]-fluoro-phenylmethanesulfonic acid
CID 71554218
[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300640
5-[[2-[3-methoxy-4-(morpholine-4-carbonyl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659864
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide
CID 59199881
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
[2-methoxy-4-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 134589705

Frequently Asked Questions

What is the IUPAC name of [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate?
The IUPAC name of [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate (CID 71553869) is [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate.
What is the SMILES notation for [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate?
The canonical SMILES for [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate is CC(C)[C@@H](C)Nc1nc(Nc2ccc(C(=O)N3CCOCC3)c(OS(C)(=O)=O)c2)ncc1C(N)=O.
What is the InChIKey of [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate?
The InChIKey is GVRSVCODDXVQIV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H30N6O6S/c1-13(2)14(3)25-20-17(19(23)29)12-24-22(27-20)26-15-5-6-16(18(11-15)34-35(4,31)32)21(30)28-7-9-33-10-8-28/h5-6,11-14H,7-10H2,1-4H3,(H2,23,29)(H2,24,25,26,27)/t14-/m1/s1.
What are the key properties of [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate?
[5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate has a molecular weight of 506.59 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(morpholine-4-carbonyl)phenyl] methanesulfonate is sourced from PubChem (CID 71553869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).