N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid

C29H38N8O5 — CID 67801793

IUPACN-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCOCC3)nc(N3CCC(N4CCCC4)CC3)nc12.O=C(O)C(=O)O
InChIInChI=1S/C27H36N8O.C2H2O4/c1-32(19-21-7-3-2-4-8-21)25-24-23(28-20-29-25)26(34-15-17-36-18-16-34)31-27(30-24)35-13-9-22(10-14-35)33-11-5-6-12-33;3-1(4)2(5)6/h2-4,7-8,20,22H,5-6,9-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVCXYSNLKSMLJI-UHFFFAOYSA-N
MW578.67 g/mol
LogP2.11
Rot. Bonds6

About N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid

N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid (PubChem CID 67801793) has the molecular formula C29H38N8O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid
PubChem CID67801793
Molecular FormulaC29H38N8O5
Molecular Weight578.67 g/mol
Exact Mass578.30
IUPAC NameN-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid
SMILESCN(Cc1ccccc1)c1ncnc2c(N3CCOCC3)nc(N3CCC(N4CCCC4)CC3)nc12.O=C(O)C(=O)O
InChIInChI=1S/C27H36N8O.C2H2O4/c1-32(19-21-7-3-2-4-8-21)25-24-23(28-20-29-25)26(34-15-17-36-18-16-34)31-27(30-24)35-13-9-22(10-14-35)33-11-5-6-12-33;3-1(4)2(5)6/h2-4,7-8,20,22H,5-6,9-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyYVCXYSNLKSMLJI-UHFFFAOYSA-N
XLogP2.11
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)piperidin-1-yl]-N-[(4-methoxynaphthalen-2-yl)methyl]-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine
CID 19961996
N-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-[4-(dimethylamino)piperidin-1-yl]-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine
CID 15295028
N-methylmethanamine;N-methyl-2-(4-methylpiperidin-1-yl)-4-morpholin-4-yl-N-(naphthalen-1-ylmethyl)pyrimido[5,4-d]pyrimidin-8-amine;pyrimido[5,4-d]pyrimidine
CID 67709065
N-benzyl-2-chloro-N-methyl-8-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-amine
CID 19961987
N-benzyl-2-chloro-4-morpholin-4-yl-N-propan-2-ylpyrimido[5,4-d]pyrimidin-8-amine
CID 19962013
2-[[8-[benzyl(methyl)amino]-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
CID 13043489
N-benzyl-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-2-amine
CID 54561117
2-chloro-N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine
CID 54312779
6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
CID 22539519
[(3R)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95463751
N-benzyl-2-chloro-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-6-amine
CID 88763602
[1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 56864340

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid (CID 67801793) is N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid is CN(Cc1ccccc1)c1ncnc2c(N3CCOCC3)nc(N3CCC(N4CCCC4)CC3)nc12.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid?
The InChIKey is YVCXYSNLKSMLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O.C2H2O4/c1-32(19-21-7-3-2-4-8-21)25-24-23(28-20-29-25)26(34-15-17-36-18-16-34)31-27(30-24)35-13-9-22(10-14-35)33-11-5-6-12-33;3-1(4)2(5)6/h2-4,7-8,20,22H,5-6,9-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid?
N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid has a molecular weight of 578.67 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-morpholin-4-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-8-amine;oxalic acid is sourced from PubChem (CID 67801793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).