3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane

C39H63N5O5 — CID 143793174

IUPAC3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane
SMILESCCC(C)C.COC(C)(C)C.COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CC(C(=O)N2Cc3ccccc3C2)CN(C=O)C1
InChIInChI=1S/C29H39N5O4.C5H12O.C5H12/c1-29(2,3)28-31-14-24(26(32-28)30-10-7-11-38-4)25(36)13-20-12-23(16-33(15-20)19-35)27(37)34-17-21-8-5-6-9-22(21)18-34;1-5(2,3)6-4;1-4-5(2)3/h5-6,8-9,14,19-20,23H,7,10-13,15-18H2,1-4H3,(H,30,31,32);1-4H3;5H,4H2,1-3H3
InChIKeyVMEBVLOYAZXDKG-UHFFFAOYSA-N
MW681.96 g/mol
LogP6.92
Rot. Bonds11

About 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane

3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane (PubChem CID 143793174) has the molecular formula C39H63N5O5 and a molecular weight of 681.96 g/mol. Its IUPAC name is 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane.

Molecular Properties

Compound Name3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane
PubChem CID143793174
Molecular FormulaC39H63N5O5
Molecular Weight681.96 g/mol
Exact Mass681.48
IUPAC Name3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane
SMILESCCC(C)C.COC(C)(C)C.COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CC(C(=O)N2Cc3ccccc3C2)CN(C=O)C1
InChIInChI=1S/C29H39N5O4.C5H12O.C5H12/c1-29(2,3)28-31-14-24(26(32-28)30-10-7-11-38-4)25(36)13-20-12-23(16-33(15-20)19-35)27(37)34-17-21-8-5-6-9-22(21)18-34;1-5(2,3)6-4;1-4-5(2)3/h5-6,8-9,14,19-20,23H,7,10-13,15-18H2,1-4H3,(H,30,31,32);1-4H3;5H,4H2,1-3H3
InChIKeyVMEBVLOYAZXDKG-UHFFFAOYSA-N
XLogP6.92
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane?
The IUPAC name of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane (CID 143793174) is 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane.
What is the SMILES notation for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane?
The canonical SMILES for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane is CCC(C)C.COC(C)(C)C.COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CC(C(=O)N2Cc3ccccc3C2)CN(C=O)C1.
What is the InChIKey of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane?
The InChIKey is VMEBVLOYAZXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4.C5H12O.C5H12/c1-29(2,3)28-31-14-24(26(32-28)30-10-7-11-38-4)25(36)13-20-12-23(16-33(15-20)19-35)27(37)34-17-21-8-5-6-9-22(21)18-34;1-5(2,3)6-4;1-4-5(2)3/h5-6,8-9,14,19-20,23H,7,10-13,15-18H2,1-4H3,(H,30,31,32);1-4H3;5H,4H2,1-3H3.
What are the key properties of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane?
3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane has a molecular weight of 681.96 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carbaldehyde;2-methoxy-2-methylpropane;2-methylbutane is sourced from PubChem (CID 143793174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).