2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C26H25Cl2N5O2 — CID 67027216

IUPAC2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCC=Cc3ccccc3)n1)CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C26H25Cl2N5O2/c27-17-12-20(28)23(22(13-17)35-11-5-8-16-6-2-1-3-7-16)24-19-14-33(15-21(19)31-25(29)32-24)26(34)30-18-9-4-10-18/h1-3,5-8,12-13,18H,4,9-11,14-15H2,(H,30,34)(H2,29,31,32)
InChIKeyYUDPIHPWVHIAKB-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.70
Rot. Bonds6

About 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 67027216) has the molecular formula C26H25Cl2N5O2 and a molecular weight of 510.43 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID67027216
Molecular FormulaC26H25Cl2N5O2
Molecular Weight510.43 g/mol
Exact Mass509.14
IUPAC Name2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCC=Cc3ccccc3)n1)CN(C(=O)NC1CCC1)C2
InChIInChI=1S/C26H25Cl2N5O2/c27-17-12-20(28)23(22(13-17)35-11-5-8-16-6-2-1-3-7-16)24-19-14-33(15-21(19)31-25(29)32-24)26(34)30-18-9-4-10-18/h1-3,5-8,12-13,18H,4,9-11,14-15H2,(H,30,34)(H2,29,31,32)
InChIKeyYUDPIHPWVHIAKB-UHFFFAOYSA-N
XLogP5.70
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 67027216) is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCC=Cc3ccccc3)n1)CN(C(=O)NC1CCC1)C2.
What is the InChIKey of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is YUDPIHPWVHIAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2/c27-17-12-20(28)23(22(13-17)35-11-5-8-16-6-2-1-3-7-16)24-19-14-33(15-21(19)31-25(29)32-24)26(34)30-18-9-4-10-18/h1-3,5-8,12-13,18H,4,9-11,14-15H2,(H,30,34)(H2,29,31,32).
What are the key properties of 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 510.43 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(3-phenylprop-2-enoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67027216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).