4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde

C21H29N7O — CID 112914776

IUPAC4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C21H29N7O/c1-17-15-20(24-21(22-17)28-13-9-26(16-29)10-14-28)23-18-3-5-19(6-4-18)27-11-7-25(2)8-12-27/h3-6,15-16H,7-14H2,1-2H3,(H,22,23,24)
InChIKeyVTBUNIOMRZBRQB-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.56
Rot. Bonds5

About 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112914776) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112914776
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C21H29N7O/c1-17-15-20(24-21(22-17)28-13-9-26(16-29)10-14-28)23-18-3-5-19(6-4-18)27-11-7-25(2)8-12-27/h3-6,15-16H,7-14H2,1-2H3,(H,22,23,24)
InChIKeyVTBUNIOMRZBRQB-UHFFFAOYSA-N
XLogP1.56
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112914764
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
6-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112914072
1-[4-[4-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915082
6-methyl-2-(4-phenylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112922264
N-(3-bromo-4-methylphenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112914058
6-methyl-4-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907366
4-[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914801
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112923013
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112922275

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112914776) is 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde is Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is VTBUNIOMRZBRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-17-15-20(24-21(22-17)28-13-9-26(16-29)10-14-28)23-18-3-5-19(6-4-18)27-11-7-25(2)8-12-27/h3-6,15-16H,7-14H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 395.51 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).