ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate

C21H26N6O3 — CID 176858411

IUPACethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(N)=O)c(Nc3ccc(C4CC4)nc3)n2)CC1
InChIInChI=1S/C21H26N6O3/c1-2-30-20(29)14-7-9-27(10-8-14)21-24-12-16(18(22)28)19(26-21)25-15-5-6-17(23-11-15)13-3-4-13/h5-6,11-14H,2-4,7-10H2,1H3,(H2,22,28)(H,24,25,26)
InChIKeyRISKVVCMMUKUHR-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.37
Rot. Bonds7

About ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 176858411) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID176858411
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nameethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(N)=O)c(Nc3ccc(C4CC4)nc3)n2)CC1
InChIInChI=1S/C21H26N6O3/c1-2-30-20(29)14-7-9-27(10-8-14)21-24-12-16(18(22)28)19(26-21)25-15-5-6-17(23-11-15)13-3-4-13/h5-6,11-14H,2-4,7-10H2,1H3,(H2,22,28)(H,24,25,26)
InChIKeyRISKVVCMMUKUHR-UHFFFAOYSA-N
XLogP2.37
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 3-[4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-3-(methylcarbamoyl)phenyl]propanoate
CID 58548215
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide
CID 54760571
6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 54760756
6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 54760757
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-dimethyl-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760760
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(azetidine-1-carbonyl)-pyridin-3-yl]-amide
CID 58548244
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(2,2-dimethyl-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 58548258
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid {4-[(3-hydroxy-propyl)-methyl-carbamoyl]-pyridin-3-yl}-amide
CID 58548260
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid {4-[(2-hydroxy-ethyl)-methyl-carbamoyl]-pyridin-3-yl}-amide
CID 58548265
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(2-oxa-6-aza-spiro[3.3]heptane-6-carbonyl)-pyridin-3-yl]-amide
CID 58548408
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(2-hydroxy-ethylcarbamoyl)-pyridin-3-yl]-amide
CID 70097503

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate (CID 176858411) is ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(N)=O)c(Nc3ccc(C4CC4)nc3)n2)CC1.
What is the InChIKey of ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is RISKVVCMMUKUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-2-30-20(29)14-7-9-27(10-8-14)21-24-12-16(18(22)28)19(26-21)25-15-5-6-17(23-11-15)13-3-4-13/h5-6,11-14H,2-4,7-10H2,1H3,(H2,22,28)(H,24,25,26).
What are the key properties of ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-carbamoyl-4-[(6-cyclopropyl-3-pyridinyl)amino]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 176858411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).