5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C27H32BrN5O4S — CID 172622600

IUPAC5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCN3CC2CCOCC2)ncc1Br
InChIInChI=1S/C27H32BrN5O4S/c1-18(2)38(34,35)25-6-4-3-5-22(25)31-26-21(28)16-29-27(32-26)30-20-7-8-23-24(15-20)37-14-11-33(23)17-19-9-12-36-13-10-19/h3-8,15-16,18-19H,9-14,17H2,1-2H3,(H2,29,30,31,32)
InChIKeyLKFVDUCPDXASGL-UHFFFAOYSA-N
MW602.56 g/mol
LogP5.53
Rot. Bonds8

About 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 172622600) has the molecular formula C27H32BrN5O4S and a molecular weight of 602.56 g/mol. Its IUPAC name is 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID172622600
Molecular FormulaC27H32BrN5O4S
Molecular Weight602.56 g/mol
Exact Mass601.14
IUPAC Name5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCN3CC2CCOCC2)ncc1Br
InChIInChI=1S/C27H32BrN5O4S/c1-18(2)38(34,35)25-6-4-3-5-22(25)31-26-21(28)16-29-27(32-26)30-20-7-8-23-24(15-20)37-14-11-33(23)17-19-9-12-36-13-10-19/h3-8,15-16,18-19H,9-14,17H2,1-2H3,(H2,29,30,31,32)
InChIKeyLKFVDUCPDXASGL-UHFFFAOYSA-N
XLogP5.53
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-N-[1-(oxan-4-ylmethyl)benzimidazol-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 172622510
7-[[5-bromo-4-(2-cyclopropylsulfonylanilino)pyrimidin-2-yl]amino]-4-methyl-1,4-benzoxazin-3-one
CID 172622670
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 59737671
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 58235779
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
5-chloro-2-N-[2-ethoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235924
2-N-[2-ethoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-iodo-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 70797503
5-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)indol-2-one
CID 172622665

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 172622600) is 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCN3CC2CCOCC2)ncc1Br.
What is the InChIKey of 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LKFVDUCPDXASGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O4S/c1-18(2)38(34,35)25-6-4-3-5-22(25)31-26-21(28)16-29-27(32-26)30-20-7-8-23-24(15-20)37-14-11-33(23)17-19-9-12-36-13-10-19/h3-8,15-16,18-19H,9-14,17H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 602.56 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-(oxan-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 172622600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).