5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine

C27H34ClN5O3S — CID 90116448

IUPAC5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
SMILESCc1cc(-c2ncc(Cl)c(-c3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)CCO2.NN
InChIInChI=1S/C27H30ClN3O3S.H4N2/c1-16(2)35(32,33)23-7-5-4-6-19(23)25-22(28)15-30-27(31-25)21-14-17(3)24(18-8-11-29-12-9-18)20-10-13-34-26(20)21;1-2/h4-7,14-16,18,29H,8-13H2,1-3H3;1-2H2
InChIKeyKUQBJVWJTNVWGM-UHFFFAOYSA-N
MW544.12 g/mol
LogP4.18
Rot. Bonds5

About 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine

5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine (PubChem CID 90116448) has the molecular formula C27H34ClN5O3S and a molecular weight of 544.12 g/mol. Its IUPAC name is 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine.

Molecular Properties

Compound Name5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
PubChem CID90116448
Molecular FormulaC27H34ClN5O3S
Molecular Weight544.12 g/mol
Exact Mass543.21
IUPAC Name5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
SMILESCc1cc(-c2ncc(Cl)c(-c3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)CCO2.NN
InChIInChI=1S/C27H30ClN3O3S.H4N2/c1-16(2)35(32,33)23-7-5-4-6-19(23)25-22(28)15-30-27(31-25)21-14-17(3)24(18-8-11-29-12-9-18)20-10-13-34-26(20)21;1-2/h4-7,14-16,18,29H,8-13H2,1-3H3;1-2H2
InChIKeyKUQBJVWJTNVWGM-UHFFFAOYSA-N
XLogP4.18
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.12
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
CID 90116178
5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 121260981
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 130314796
5-(2-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 130430959
5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67071150
5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 121260982
(2S)-1-[4-[(2R)-7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]propan-2-ol
CID 75203915
5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
CID 135320645
2-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 142786204
5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 75204161
5-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 138583796

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
The IUPAC name of 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine (CID 90116448) is 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine.
What is the SMILES notation for 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
The canonical SMILES for 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine is Cc1cc(-c2ncc(Cl)c(-c3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCNCC1)CCO2.NN.
What is the InChIKey of 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
The InChIKey is KUQBJVWJTNVWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S.H4N2/c1-16(2)35(32,33)23-7-5-4-6-19(23)25-22(28)15-30-27(31-25)21-14-17(3)24(18-8-11-29-12-9-18)20-10-13-34-26(20)21;1-2/h4-7,14-16,18,29H,8-13H2,1-3H3;1-2H2.
What are the key properties of 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine?
5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine has a molecular weight of 544.12 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine is sourced from PubChem (CID 90116448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).