4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde

C19H21N7O — CID 18967384

IUPAC4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
SMILESCc1cccc(Nc2ncnc3cnc(NC4CCN(C=O)CC4)nc23)c1
InChIInChI=1S/C19H21N7O/c1-13-3-2-4-15(9-13)23-18-17-16(21-11-22-18)10-20-19(25-17)24-14-5-7-26(12-27)8-6-14/h2-4,9-12,14H,5-8H2,1H3,(H,20,24,25)(H,21,22,23)
InChIKeyLGYZTZZKMZEECR-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.50
Rot. Bonds5

About 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde

4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde (PubChem CID 18967384) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
PubChem CID18967384
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
SMILESCc1cccc(Nc2ncnc3cnc(NC4CCN(C=O)CC4)nc23)c1
InChIInChI=1S/C19H21N7O/c1-13-3-2-4-15(9-13)23-18-17-16(21-11-22-18)10-20-19(25-17)24-14-5-7-26(12-27)8-6-14/h2-4,9-12,14H,5-8H2,1H3,(H,20,24,25)(H,21,22,23)
InChIKeyLGYZTZZKMZEECR-UHFFFAOYSA-N
XLogP2.50
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-N-methyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 5328346
6-N-cyclopropyl-4-N-(3-methoxyphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709115
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709147
[4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-(3,7,7-trimethyl-2-pyrrolidin-1-yl-1-bicyclo[4.1.0]heptanyl)methanone
CID 172692535
6-N-tert-butyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 15295551
6-N-ethyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 15295223
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetamide
CID 19709367
methyl N-[1-[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 19709382
4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604
4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54440990
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde (CID 18967384) is 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde is Cc1cccc(Nc2ncnc3cnc(NC4CCN(C=O)CC4)nc23)c1.
What is the InChIKey of 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is LGYZTZZKMZEECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-13-3-2-4-15(9-13)23-18-17-16(21-11-22-18)10-20-19(25-17)24-14-5-7-26(12-27)8-6-14/h2-4,9-12,14H,5-8H2,1H3,(H,20,24,25)(H,21,22,23).
What are the key properties of 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde?
4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 363.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 18967384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).