3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid

C24H28ClN7O4S — CID 123149454

IUPAC3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid
SMILESC=CC(=O)NC1CCCC(Nc2nc(Nc3cnn(C)c3)nc(-c3cc(S(=O)(=O)O)ccc3C)c2Cl)C1
InChIInChI=1S/C24H28ClN7O4S/c1-4-20(33)27-15-6-5-7-16(10-15)28-23-21(25)22(19-11-18(37(34,35)36)9-8-14(19)2)30-24(31-23)29-17-12-26-32(3)13-17/h4,8-9,11-13,15-16H,1,5-7,10H2,2-3H3,(H,27,33)(H,34,35,36)(H2,28,29,30,31)
InChIKeyUWFWQVPNPTXGGE-UHFFFAOYSA-N
MW546.05 g/mol
LogP3.85
Rot. Bonds8

About 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid

3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid (PubChem CID 123149454) has the molecular formula C24H28ClN7O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid
PubChem CID123149454
Molecular FormulaC24H28ClN7O4S
Molecular Weight546.05 g/mol
Exact Mass545.16
IUPAC Name3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid
SMILESC=CC(=O)NC1CCCC(Nc2nc(Nc3cnn(C)c3)nc(-c3cc(S(=O)(=O)O)ccc3C)c2Cl)C1
InChIInChI=1S/C24H28ClN7O4S/c1-4-20(33)27-15-6-5-7-16(10-15)28-23-21(25)22(19-11-18(37(34,35)36)9-8-14(19)2)30-24(31-23)29-17-12-26-32(3)13-17/h4,8-9,11-13,15-16H,1,5-7,10H2,2-3H3,(H,27,33)(H,34,35,36)(H2,28,29,30,31)
InChIKeyUWFWQVPNPTXGGE-UHFFFAOYSA-N
XLogP3.85
TPSA151.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid (CID 123149454) is 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid is C=CC(=O)NC1CCCC(Nc2nc(Nc3cnn(C)c3)nc(-c3cc(S(=O)(=O)O)ccc3C)c2Cl)C1.
What is the InChIKey of 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid?
The InChIKey is UWFWQVPNPTXGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O4S/c1-4-20(33)27-15-6-5-7-16(10-15)28-23-21(25)22(19-11-18(37(34,35)36)9-8-14(19)2)30-24(31-23)29-17-12-26-32(3)13-17/h4,8-9,11-13,15-16H,1,5-7,10H2,2-3H3,(H,27,33)(H,34,35,36)(H2,28,29,30,31).
What are the key properties of 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid?
3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid has a molecular weight of 546.05 g/mol, XLogP of 3.85, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-6-[[3-(prop-2-enoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 123149454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).