2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine

C30H37N9O — CID 141494034

IUPAC2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(NCc5ccccc5)nc4cn3)nc2)CC1
InChIInChI=1S/C30H37N9O/c1-37(2)23-10-12-38(13-11-23)24-8-9-27(31-20-24)35-28-18-25-26(21-32-28)34-30(33-19-22-6-4-3-5-7-22)36-29(25)39-14-16-40-17-15-39/h3-9,18,20-21,23H,10-17,19H2,1-2H3,(H,31,32,35)(H,33,34,36)
InChIKeyUIWIBSMKFKTAOS-UHFFFAOYSA-N
MW539.69 g/mol
LogP4.14
Rot. Bonds8

About 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine

2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine (PubChem CID 141494034) has the molecular formula C30H37N9O and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
PubChem CID141494034
Molecular FormulaC30H37N9O
Molecular Weight539.69 g/mol
Exact Mass539.31
IUPAC Name2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(NCc5ccccc5)nc4cn3)nc2)CC1
InChIInChI=1S/C30H37N9O/c1-37(2)23-10-12-38(13-11-23)24-8-9-27(31-20-24)35-28-18-25-26(21-32-28)34-30(33-19-22-6-4-3-5-7-22)36-29(25)39-14-16-40-17-15-39/h3-9,18,20-21,23H,10-17,19H2,1-2H3,(H,31,32,35)(H,33,34,36)
InChIKeyUIWIBSMKFKTAOS-UHFFFAOYSA-N
XLogP4.14
TPSA94.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.69
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
The IUPAC name of 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine (CID 141494034) is 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine.
What is the SMILES notation for 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
The canonical SMILES for 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine is CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(NCc5ccccc5)nc4cn3)nc2)CC1.
What is the InChIKey of 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
The InChIKey is UIWIBSMKFKTAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O/c1-37(2)23-10-12-38(13-11-23)24-8-9-27(31-20-24)35-28-18-25-26(21-32-28)34-30(33-19-22-6-4-3-5-7-22)36-29(25)39-14-16-40-17-15-39/h3-9,18,20-21,23H,10-17,19H2,1-2H3,(H,31,32,35)(H,33,34,36).
What are the key properties of 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine?
2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine has a molecular weight of 539.69 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 141494034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).