8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C28H39N7O2 — CID 90000887

IUPAC8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C28H39N7O2/c1-28(2,3)19-31-26-25-20(7-10-29-26)18-30-27(33-25)32-23-6-5-22(17-24(23)36-4)34-11-8-21(9-12-34)35-13-15-37-16-14-35/h5-7,10,17-18,21H,8-9,11-16,19H2,1-4H3,(H,29,31)(H,30,32,33)
InChIKeyKSDXUUVQRZNARE-UHFFFAOYSA-N
MW505.67 g/mol
LogP4.54
Rot. Bonds7

About 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90000887) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID90000887
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIInChI=1S/C28H39N7O2/c1-28(2,3)19-31-26-25-20(7-10-29-26)18-30-27(33-25)32-23-6-5-22(17-24(23)36-4)34-11-8-21(9-12-34)35-13-15-37-16-14-35/h5-7,10,17-18,21H,8-9,11-16,19H2,1-4H3,(H,29,31)(H,30,32,33)
InChIKeyKSDXUUVQRZNARE-UHFFFAOYSA-N
XLogP4.54
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 90000887) is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1.
What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is KSDXUUVQRZNARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-28(2,3)19-31-26-25-20(7-10-29-26)18-30-27(33-25)32-23-6-5-22(17-24(23)36-4)34-11-8-21(9-12-34)35-13-15-37-16-14-35/h5-7,10,17-18,21H,8-9,11-16,19H2,1-4H3,(H,29,31)(H,30,32,33).
What are the key properties of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 505.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90000887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).