4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C22H22Cl2N8O2 — CID 155126469

IUPAC4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4Cl)n3)cn2)C1
InChIInChI=1S/C22H22Cl2N8O2/c1-2-18(33)31-8-4-5-14(12-31)32-11-13(9-27-32)28-22-26-10-15(20(25)34)21(30-22)29-19-16(23)6-3-7-17(19)24/h2-3,6-7,9-11,14H,1,4-5,8,12H2,(H2,25,34)(H2,26,28,29,30)/t14-/m0/s1
InChIKeyALLJRCOMBNFFLR-AWEZNQCLSA-N
MW501.38 g/mol
LogP3.92
Rot. Bonds7

About 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155126469) has the molecular formula C22H22Cl2N8O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID155126469
Molecular FormulaC22H22Cl2N8O2
Molecular Weight501.38 g/mol
Exact Mass500.12
IUPAC Name4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4Cl)n3)cn2)C1
InChIInChI=1S/C22H22Cl2N8O2/c1-2-18(33)31-8-4-5-14(12-31)32-11-13(9-27-32)28-22-26-10-15(20(25)34)21(30-22)29-19-16(23)6-3-7-17(19)24/h2-3,6-7,9-11,14H,1,4-5,8,12H2,(H2,25,34)(H2,26,28,29,30)/t14-/m0/s1
InChIKeyALLJRCOMBNFFLR-AWEZNQCLSA-N
XLogP3.92
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155126469) is 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4Cl)n3)cn2)C1.
What is the InChIKey of 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is ALLJRCOMBNFFLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22Cl2N8O2/c1-2-18(33)31-8-4-5-14(12-31)32-11-13(9-27-32)28-22-26-10-15(20(25)34)21(30-22)29-19-16(23)6-3-7-17(19)24/h2-3,6-7,9-11,14H,1,4-5,8,12H2,(H2,25,34)(H2,26,28,29,30)/t14-/m0/s1.
What are the key properties of 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 501.38 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloroanilino)-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155126469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).