[1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid

C20H29N5O4 — CID 68543696

IUPAC[1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid
SMILESNc1nc(C2C3CC4CC(C3)CC2C4)cc(N2CCC(NC(=O)O)C2)n1.O=CO
InChIInChI=1S/C19H27N5O2.CH2O2/c20-18-22-15(17-12-4-10-3-11(6-12)7-13(17)5-10)8-16(23-18)24-2-1-14(9-24)21-19(25)26;2-1-3/h8,10-14,17,21H,1-7,9H2,(H,25,26)(H2,20,22,23);1H,(H,2,3)
InChIKeyVWWDUZSFTFMZBN-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.15
Rot. Bonds3

About [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid

[1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid (PubChem CID 68543696) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid.

Molecular Properties

Compound Name[1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid
PubChem CID68543696
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name[1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid
SMILESNc1nc(C2C3CC4CC(C3)CC2C4)cc(N2CCC(NC(=O)O)C2)n1.O=CO
InChIInChI=1S/C19H27N5O2.CH2O2/c20-18-22-15(17-12-4-10-3-11(6-12)7-13(17)5-10)8-16(23-18)24-2-1-14(9-24)21-19(25)26;2-1-3/h8,10-14,17,21H,1-7,9H2,(H,25,26)(H2,20,22,23);1H,(H,2,3)
InChIKeyVWWDUZSFTFMZBN-UHFFFAOYSA-N
XLogP2.15
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-adamantyl)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 59777293
[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135345504
4-[3-(methylamino)pyrrolidin-1-yl]-6-[(3R)-oxolan-3-yl]pyrimidin-2-amine
CID 66741197
[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamic acid
CID 129161486
4-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidin-2-amine
CID 42624052
[(3R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]piperidin-3-yl]carbamic acid
CID 68519358
(1-pyrimidin-4-ylpyrrolidin-3-yl)carbamic acid
CID 66765635
[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
CID 87405577
6-(3-aminopyrrolidin-1-yl)-4-N-[(1R)-2-bicyclo[2.2.1]heptanyl]pyrimidine-2,4-diamine
CID 68551084
butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 46871205
[1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]carbamic acid
CID 67456245
[1-(2-amino-4-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 135335154

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid?
The IUPAC name of [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid (CID 68543696) is [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid.
What is the SMILES notation for [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid?
The canonical SMILES for [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid is Nc1nc(C2C3CC4CC(C3)CC2C4)cc(N2CCC(NC(=O)O)C2)n1.O=CO.
What is the InChIKey of [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid?
The InChIKey is VWWDUZSFTFMZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.CH2O2/c20-18-22-15(17-12-4-10-3-11(6-12)7-13(17)5-10)8-16(23-18)24-2-1-14(9-24)21-19(25)26;2-1-3/h8,10-14,17,21H,1-7,9H2,(H,25,26)(H2,20,22,23);1H,(H,2,3).
What are the key properties of [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid?
[1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid has a molecular weight of 403.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-adamantyl)-2-aminopyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid;formic acid is sourced from PubChem (CID 68543696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).