5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C27H27ClFN5O3S — CID 123356388

IUPAC5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(CNc3c(F)cccc3Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C27H27ClFN5O3S/c1-17(2)38(35,36)24-10-5-4-9-23(24)33-26-18(15-30-25-21(28)7-6-8-22(25)29)16-31-27(34-26)32-19-11-13-20(37-3)14-12-19/h4-14,16-17,30H,15H2,1-3H3,(H2,31,32,33,34)
InChIKeyDKSRYQRVMPEVMU-UHFFFAOYSA-N
MW556.06 g/mol
LogP6.56
Rot. Bonds10

About 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 123356388) has the molecular formula C27H27ClFN5O3S and a molecular weight of 556.06 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID123356388
Molecular FormulaC27H27ClFN5O3S
Molecular Weight556.06 g/mol
Exact Mass555.15
IUPAC Name5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(CNc3c(F)cccc3Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C27H27ClFN5O3S/c1-17(2)38(35,36)24-10-5-4-9-23(24)33-26-18(15-30-25-21(28)7-6-8-22(25)29)16-31-27(34-26)32-19-11-13-20(37-3)14-12-19/h4-14,16-17,30H,15H2,1-3H3,(H2,31,32,33,34)
InChIKeyDKSRYQRVMPEVMU-UHFFFAOYSA-N
XLogP6.56
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 164615089
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67465463
2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
CID 152918334
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
CID 163276236
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(diethylamino)acetamide
CID 145195406
5-chloro-2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134135463
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 170647953

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 123356388) is 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2ncc(CNc3c(F)cccc3Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DKSRYQRVMPEVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3S/c1-17(2)38(35,36)24-10-5-4-9-23(24)33-26-18(15-30-25-21(28)7-6-8-22(25)29)16-31-27(34-26)32-19-11-13-20(37-3)14-12-19/h4-14,16-17,30H,15H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 556.06 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123356388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).