2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C19H25ClN4O4 — CID 87428636

IUPAC2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1(n2c(C(=O)O)cc3cnc(Cl)nc32)CCCCC1
InChIInChI=1S/C19H25ClN4O4/c1-18(2,3)28-17(27)22-11-19(7-5-4-6-8-19)24-13(15(25)26)9-12-10-21-16(20)23-14(12)24/h9-10H,4-8,11H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyVEYQMURQUFGPLA-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 87428636) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID87428636
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1(n2c(C(=O)O)cc3cnc(Cl)nc32)CCCCC1
InChIInChI=1S/C19H25ClN4O4/c1-18(2,3)28-17(27)22-11-19(7-5-4-6-8-19)24-13(15(25)26)9-12-10-21-16(20)23-14(12)24/h9-10H,4-8,11H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyVEYQMURQUFGPLA-UHFFFAOYSA-N
XLogP3.97
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 87428636) is 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)(C)OC(=O)NCC1(n2c(C(=O)O)cc3cnc(Cl)nc32)CCCCC1.
What is the InChIKey of 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VEYQMURQUFGPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-18(2,3)28-17(27)22-11-19(7-5-4-6-8-19)24-13(15(25)26)9-12-10-21-16(20)23-14(12)24/h9-10H,4-8,11H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 408.89 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 87428636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).