(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H23ClN8O2 — CID 68781032

IUPAC(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)cn1
InChIInChI=1S/C19H23ClN8O2/c1-27(2)14(29)9-28-8-12(6-23-28)24-19-22-7-13(20)18(26-19)25-16-11-4-3-10(5-11)15(16)17(21)30/h3-4,6-8,10-11,15-16H,5,9H2,1-2H3,(H2,21,30)(H2,22,24,25,26)/t10-,11+,15+,16-/m0/s1
InChIKeyYDEMQAAYOCNYEP-TZCMFKBTSA-N
MW430.90 g/mol
LogP1.25
Rot. Bonds7

About (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68781032) has the molecular formula C19H23ClN8O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID68781032
Molecular FormulaC19H23ClN8O2
Molecular Weight430.90 g/mol
Exact Mass430.16
IUPAC Name(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)cn1
InChIInChI=1S/C19H23ClN8O2/c1-27(2)14(29)9-28-8-12(6-23-28)24-19-22-7-13(20)18(26-19)25-16-11-4-3-10(5-11)15(16)17(21)30/h3-4,6-8,10-11,15-16H,5,9H2,1-2H3,(H2,21,30)(H2,22,24,25,26)/t10-,11+,15+,16-/m0/s1
InChIKeyYDEMQAAYOCNYEP-TZCMFKBTSA-N
XLogP1.25
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68781032) is (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(N[C@@H]3[C@H](C(N)=O)[C@H]4C=C[C@@H]3C4)n2)cn1.
What is the InChIKey of (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is YDEMQAAYOCNYEP-TZCMFKBTSA-N. The full InChI is InChI=1S/C19H23ClN8O2/c1-27(2)14(29)9-28-8-12(6-23-28)24-19-22-7-13(20)18(26-19)25-16-11-4-3-10(5-11)15(16)17(21)30/h3-4,6-8,10-11,15-16H,5,9H2,1-2H3,(H2,21,30)(H2,22,24,25,26)/t10-,11+,15+,16-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 430.90 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68781032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).