1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one

C26H32ClN7O4S — CID 155531967

IUPAC1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one
SMILESCOc1cc(N2CCN(CCCN)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H32ClN7O4S/c1-17(2)39(36,37)23-8-5-4-7-21(23)30-24-19(27)16-29-25(32-24)31-20-10-9-18(15-22(20)38-3)34-14-13-33(26(34)35)12-6-11-28/h4-5,7-10,15-17H,6,11-14,28H2,1-3H3,(H2,29,30,31,32)
InChIKeyJWHAROIQSCGUPR-UHFFFAOYSA-N
MW574.11 g/mol
LogP4.40
Rot. Bonds11

About 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one

1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one (PubChem CID 155531967) has the molecular formula C26H32ClN7O4S and a molecular weight of 574.11 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one
PubChem CID155531967
Molecular FormulaC26H32ClN7O4S
Molecular Weight574.11 g/mol
Exact Mass573.19
IUPAC Name1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one
SMILESCOc1cc(N2CCN(CCCN)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C26H32ClN7O4S/c1-17(2)39(36,37)23-8-5-4-7-21(23)30-24-19(27)16-29-25(32-24)31-20-10-9-18(15-22(20)38-3)34-14-13-33(26(34)35)12-6-11-28/h4-5,7-10,15-17H,6,11-14,28H2,1-3H3,(H2,29,30,31,32)
InChIKeyJWHAROIQSCGUPR-UHFFFAOYSA-N
XLogP4.40
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetamide
CID 155563060
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one
CID 155541352
1-[2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetyl]piperidin-4-one
CID 155530641
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-N-[5-(2-aminoethyl)-2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449961
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-N-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176899763
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 162672561
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one?
The IUPAC name of 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one (CID 155531967) is 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one.
What is the SMILES notation for 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one?
The canonical SMILES for 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one is COc1cc(N2CCN(CCCN)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one?
The InChIKey is JWHAROIQSCGUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O4S/c1-17(2)39(36,37)23-8-5-4-7-21(23)30-24-19(27)16-29-25(32-24)31-20-10-9-18(15-22(20)38-3)34-14-13-33(26(34)35)12-6-11-28/h4-5,7-10,15-17H,6,11-14,28H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one?
1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one has a molecular weight of 574.11 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]imidazolidin-2-one is sourced from PubChem (CID 155531967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).