2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)

C32H52N6O6 — CID 145364954

IUPAC2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)
SMILESCC(C)C(=O)Nc1ncnc2c1ccn2C1CCC(CN2CCCC23CCN(C)CC3)O1.CC(C)C(=O)O.CC(C)C(=O)O
InChIInChI=1S/C24H36N6O2.2C4H8O2/c1-17(2)23(31)27-21-19-7-12-30(22(19)26-16-25-21)20-6-5-18(32-20)15-29-11-4-8-24(29)9-13-28(3)14-10-24;2*1-3(2)4(5)6/h7,12,16-18,20H,4-6,8-11,13-15H2,1-3H3,(H,25,26,27,31);2*3H,1-2H3,(H,5,6)
InChIKeyZCTCDXQUCZTPSA-UHFFFAOYSA-N
MW616.80 g/mol
LogP4.72
Rot. Bonds7

About 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)

2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid) (PubChem CID 145364954) has the molecular formula C32H52N6O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid).

Molecular Properties

Compound Name2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)
PubChem CID145364954
Molecular FormulaC32H52N6O6
Molecular Weight616.80 g/mol
Exact Mass616.39
IUPAC Name2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)
SMILESCC(C)C(=O)Nc1ncnc2c1ccn2C1CCC(CN2CCCC23CCN(C)CC3)O1.CC(C)C(=O)O.CC(C)C(=O)O
InChIInChI=1S/C24H36N6O2.2C4H8O2/c1-17(2)23(31)27-21-19-7-12-30(22(19)26-16-25-21)20-6-5-18(32-20)15-29-11-4-8-24(29)9-13-28(3)14-10-24;2*1-3(2)4(5)6/h7,12,16-18,20H,4-6,8-11,13-15H2,1-3H3,(H,25,26,27,31);2*3H,1-2H3,(H,5,6)
InChIKeyZCTCDXQUCZTPSA-UHFFFAOYSA-N
XLogP4.72
TPSA150.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)?
The IUPAC name of 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid) (CID 145364954) is 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid).
What is the SMILES notation for 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)?
The canonical SMILES for 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid) is CC(C)C(=O)Nc1ncnc2c1ccn2C1CCC(CN2CCCC23CCN(C)CC3)O1.CC(C)C(=O)O.CC(C)C(=O)O.
What is the InChIKey of 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)?
The InChIKey is ZCTCDXQUCZTPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2.2C4H8O2/c1-17(2)23(31)27-21-19-7-12-30(22(19)26-16-25-21)20-6-5-18(32-20)15-29-11-4-8-24(29)9-13-28(3)14-10-24;2*1-3(2)4(5)6/h7,12,16-18,20H,4-6,8-11,13-15H2,1-3H3,(H,25,26,27,31);2*3H,1-2H3,(H,5,6).
What are the key properties of 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid)?
2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid) has a molecular weight of 616.80 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[7-[5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]propanamide;bis(2-methylpropanoic acid) is sourced from PubChem (CID 145364954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).