2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C23H28ClN5O3S — CID 122629190

IUPAC2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H28ClN5O3S/c1-15(2)33(30,31)21-9-5-4-8-18(21)27-22-17(24)14-26-23(29-22)28-19-13-16(7-6-12-25)10-11-20(19)32-3/h4-5,8-11,13-15H,6-7,12,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyZWDPQPKCKRVHBW-UHFFFAOYSA-N
MW490.03 g/mol
LogP4.70
Rot. Bonds10

About 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 122629190) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID122629190
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H28ClN5O3S/c1-15(2)33(30,31)21-9-5-4-8-18(21)27-22-17(24)14-26-23(29-22)28-19-13-16(7-6-12-25)10-11-20(19)32-3/h4-5,8-11,13-15H,6-7,12,25H2,1-3H3,(H2,26,27,28,29)
InChIKeyZWDPQPKCKRVHBW-UHFFFAOYSA-N
XLogP4.70
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 122186941
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CID 122186943
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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 122629190) is 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(CCCN)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZWDPQPKCKRVHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-15(2)33(30,31)21-9-5-4-8-18(21)27-22-17(24)14-26-23(29-22)28-19-13-16(7-6-12-25)10-11-20(19)32-3/h4-5,8-11,13-15H,6-7,12,25H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 490.03 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(3-aminopropyl)-2-methoxyphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122629190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).