N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide

C33H45N5O5 — CID 10289950

IUPACN-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
SMILESCOc1nc(NCCCN2CCCCC2)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1
InChIInChI=1S/C33H45N5O5/c1-21-18-24-25(33(4,5)43-32(24,2)3)20-22(21)19-23-12-13-26(42-23)28(39)35-27-29(40-6)36-31(37-30(27)41-7)34-14-11-17-38-15-9-8-10-16-38/h12-13,18,20H,8-11,14-17,19H2,1-7H3,(H,35,39)(H,34,36,37)
InChIKeyFPBNJCPEYAZOTG-UHFFFAOYSA-N
MW591.75 g/mol
LogP6.03
Rot. Bonds11

About N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide

N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide (PubChem CID 10289950) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
PubChem CID10289950
Molecular FormulaC33H45N5O5
Molecular Weight591.75 g/mol
Exact Mass591.34
IUPAC NameN-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide
SMILESCOc1nc(NCCCN2CCCCC2)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1
InChIInChI=1S/C33H45N5O5/c1-21-18-24-25(33(4,5)43-32(24,2)3)20-22(21)19-23-12-13-26(42-23)28(39)35-27-29(40-6)36-31(37-30(27)41-7)34-14-11-17-38-15-9-8-10-16-38/h12-13,18,20H,8-11,14-17,19H2,1-7H3,(H,35,39)(H,34,36,37)
InChIKeyFPBNJCPEYAZOTG-UHFFFAOYSA-N
XLogP6.03
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide (CID 10289950) is N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide is COc1nc(NCCCN2CCCCC2)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1.
What is the InChIKey of N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
The InChIKey is FPBNJCPEYAZOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-21-18-24-25(33(4,5)43-32(24,2)3)20-22(21)19-23-12-13-26(42-23)28(39)35-27-29(40-6)36-31(37-30(27)41-7)34-14-11-17-38-15-9-8-10-16-38/h12-13,18,20H,8-11,14-17,19H2,1-7H3,(H,35,39)(H,34,36,37).
What are the key properties of N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide?
N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethoxy-2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]-5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 10289950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).