N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate

C31H40N8O7S — CID 163203547

IUPACN-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1.CS(=O)(=O)O.O
InChIInChI=1S/C30H34N8O3.CH4O3S.H2O/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21;1-5(2,3)4;/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34);1H3,(H,2,3,4);1H2
InChIKeyZJPNGZUERUYZEG-UHFFFAOYSA-N
MW668.78 g/mol
LogP2.78
Rot. Bonds10

About N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate

N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate (PubChem CID 163203547) has the molecular formula C31H40N8O7S and a molecular weight of 668.78 g/mol. Its IUPAC name is N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate.

Molecular Properties

Compound NameN-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate
PubChem CID163203547
Molecular FormulaC31H40N8O7S
Molecular Weight668.78 g/mol
Exact Mass668.27
IUPAC NameN-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1.CS(=O)(=O)O.O
InChIInChI=1S/C30H34N8O3.CH4O3S.H2O/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21;1-5(2,3)4;/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34);1H3,(H,2,3,4);1H2
InChIKeyZJPNGZUERUYZEG-UHFFFAOYSA-N
XLogP2.78
TPSA195.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate?
The IUPAC name of N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate (CID 163203547) is N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate.
What is the SMILES notation for N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate?
The canonical SMILES for N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1.CS(=O)(=O)O.O.
What is the InChIKey of N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate?
The InChIKey is ZJPNGZUERUYZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3.CH4O3S.H2O/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21;1-5(2,3)4;/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34);1H3,(H,2,3,4);1H2.
What are the key properties of N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate?
N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate has a molecular weight of 668.78 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide;methanesulfonic acid;hydrate is sourced from PubChem (CID 163203547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).