propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate

C21H33N5O2 — CID 139511235

IUPACpropan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CCC(N(C)c3ncnc4c3CCN4)CC2)CC1
InChIInChI=1S/C21H33N5O2/c1-15(2)28-20(27)26-12-9-21(10-13-26)7-4-16(5-8-21)25(3)19-17-6-11-22-18(17)23-14-24-19/h14-16H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyRJABSAMGJTXIEB-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.45
Rot. Bonds3

About propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate

propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 139511235) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID139511235
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Namepropan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CCC(N(C)c3ncnc4c3CCN4)CC2)CC1
InChIInChI=1S/C21H33N5O2/c1-15(2)28-20(27)26-12-9-21(10-13-26)7-4-16(5-8-21)25(3)19-17-6-11-22-18(17)23-14-24-19/h14-16H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyRJABSAMGJTXIEB-UHFFFAOYSA-N
XLogP3.45
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate (CID 139511235) is propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)OC(=O)N1CCC2(CCC(N(C)c3ncnc4c3CCN4)CC2)CC1.
What is the InChIKey of propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is RJABSAMGJTXIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-15(2)28-20(27)26-12-9-21(10-13-26)7-4-16(5-8-21)25(3)19-17-6-11-22-18(17)23-14-24-19/h14-16H,4-13H2,1-3H3,(H,22,23,24).
What are the key properties of propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate?
propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 139511235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).