4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride

C20H28ClN9O — CID 155261430

IUPAC4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride
SMILES[H]/N=C(\Cl)c1c(N)nc(Nc2cnn(CC)c2)nc1N(C)[C@@H]1CC[C@H](C)N(C(=O)C=C)C1
InChIInChI=1S/C20H28ClN9O/c1-5-15(31)30-11-14(8-7-12(30)3)28(4)19-16(17(21)22)18(23)26-20(27-19)25-13-9-24-29(6-2)10-13/h5,9-10,12,14,22H,1,6-8,11H2,2-4H3,(H3,23,25,26,27)/b22-17-/t12-,14+/m0/s1
InChIKeyCTZMBYLPPLUKMV-LEBVQLIZSA-N
MW445.96 g/mol
LogP2.58
Rot. Bonds7

About 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride

4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride (PubChem CID 155261430) has the molecular formula C20H28ClN9O and a molecular weight of 445.96 g/mol. Its IUPAC name is 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride.

Molecular Properties

Compound Name4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride
PubChem CID155261430
Molecular FormulaC20H28ClN9O
Molecular Weight445.96 g/mol
Exact Mass445.21
IUPAC Name4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride
SMILES[H]/N=C(\Cl)c1c(N)nc(Nc2cnn(CC)c2)nc1N(C)[C@@H]1CC[C@H](C)N(C(=O)C=C)C1
InChIInChI=1S/C20H28ClN9O/c1-5-15(31)30-11-14(8-7-12(30)3)28(4)19-16(17(21)22)18(23)26-20(27-19)25-13-9-24-29(6-2)10-13/h5,9-10,12,14,22H,1,6-8,11H2,2-4H3,(H3,23,25,26,27)/b22-17-/t12-,14+/m0/s1
InChIKeyCTZMBYLPPLUKMV-LEBVQLIZSA-N
XLogP2.58
TPSA129.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride with MolForge

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Related Compounds

4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-(methylamino)pyrimidine-5-carboximidoyl chloride
CID 163629666
4,6-diamino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidine-5-carboximidoyl chloride
CID 147357074
1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 156807365
1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 154991904
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-[(3R)-3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 156807395
1-[3-[[2-[(1-ethylpyrazol-4-yl)amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166666956
1-[3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122447739
7-fluoro-6-[methyl-[(3R,6R)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 146367236
1-[(2S,5R)-5-[[5-cyclopropyl-2-[[1-(trifluoromethyl)pyrazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 156807320
1-[(3R)-3-[methyl-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470541
(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride?
The IUPAC name of 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride (CID 155261430) is 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride.
What is the SMILES notation for 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride?
The canonical SMILES for 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride is [H]/N=C(\Cl)c1c(N)nc(Nc2cnn(CC)c2)nc1N(C)[C@@H]1CC[C@H](C)N(C(=O)C=C)C1.
What is the InChIKey of 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride?
The InChIKey is CTZMBYLPPLUKMV-LEBVQLIZSA-N. The full InChI is InChI=1S/C20H28ClN9O/c1-5-15(31)30-11-14(8-7-12(30)3)28(4)19-16(17(21)22)18(23)26-20(27-19)25-13-9-24-29(6-2)10-13/h5,9-10,12,14,22H,1,6-8,11H2,2-4H3,(H3,23,25,26,27)/b22-17-/t12-,14+/m0/s1.
What are the key properties of 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride?
4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride has a molecular weight of 445.96 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1-ethylpyrazol-4-yl)amino]-6-[methyl-[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboximidoyl chloride is sourced from PubChem (CID 155261430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).