1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one

C20H25N7O — CID 149457534

IUPAC1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(Nc2nc(Nc3cnn(C)c3)nc3cc[nH]c23)CC1
InChIInChI=1S/C20H25N7O/c1-3-16(28)10-13-4-6-14(7-5-13)23-19-18-17(8-9-21-18)25-20(26-19)24-15-11-22-27(2)12-15/h3,8-9,11-14,21H,1,4-7,10H2,2H3,(H2,23,24,25,26)
InChIKeyYYWCSUKIDDJJPH-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one

1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one (PubChem CID 149457534) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
PubChem CID149457534
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(Nc2nc(Nc3cnn(C)c3)nc3cc[nH]c23)CC1
InChIInChI=1S/C20H25N7O/c1-3-16(28)10-13-4-6-14(7-5-13)23-19-18-17(8-9-21-18)25-20(26-19)24-15-11-22-27(2)12-15/h3,8-9,11-14,21H,1,4-7,10H2,2H3,(H2,23,24,25,26)
InChIKeyYYWCSUKIDDJJPH-UHFFFAOYSA-N
XLogP3.55
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one with MolForge

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Related Compounds

1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470516
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122470523
1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 157426035
1-[4-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 146706689
(E)-but-2-enedioic acid;1-[(2S,5R)-5-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 175845982
1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 142615148
1-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 155165991
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470505
2-[2-[(1-methylpyrazol-4-yl)amino]-4-(oxan-4-ylamino)pyrido[3,2-d]pyrimidin-6-yl]acetonitrile
CID 171358783
N-(4-ethylcyclohexyl)-1-methylpyrazol-4-amine
CID 43535007
1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 89457345
1-[(3R)-3-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 122470528

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?
The IUPAC name of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one (CID 149457534) is 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one is C=CC(=O)CC1CCC(Nc2nc(Nc3cnn(C)c3)nc3cc[nH]c23)CC1.
What is the InChIKey of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?
The InChIKey is YYWCSUKIDDJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-3-16(28)10-13-4-6-14(7-5-13)23-19-18-17(8-9-21-18)25-20(26-19)24-15-11-22-27(2)12-15/h3,8-9,11-14,21H,1,4-7,10H2,2H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one?
1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one has a molecular weight of 379.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 149457534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).