4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine

C22H35N7O — CID 167451153

IUPAC4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1C1(N)C=C(N)NC=N1
InChIInChI=1S/C22H35N7O/c1-16-12-18(22(24)14-21(23)25-15-26-22)20(30-3)13-19(16)29-6-4-17(5-7-29)28-10-8-27(2)9-11-28/h12-15,17H,4-11,23-24H2,1-3H3,(H,25,26)
InChIKeyHLDAFRPNYZAXDC-UHFFFAOYSA-N
MW413.57 g/mol
LogP0.76
Rot. Bonds4

About 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine

4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine (PubChem CID 167451153) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine
PubChem CID167451153
Molecular FormulaC22H35N7O
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1C1(N)C=C(N)NC=N1
InChIInChI=1S/C22H35N7O/c1-16-12-18(22(24)14-21(23)25-15-26-22)20(30-3)13-19(16)29-6-4-17(5-7-29)28-10-8-27(2)9-11-28/h12-15,17H,4-11,23-24H2,1-3H3,(H,25,26)
InChIKeyHLDAFRPNYZAXDC-UHFFFAOYSA-N
XLogP0.76
TPSA95.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propylaniline
CID 167014309
4-[2-(2-fluorophenyl)-4-pyridinyl]-6-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrimidine-4,6-diamine
CID 167451148
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 165391438
1-[1-(6-methoxy-5-methyl-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
CID 175810130
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
5-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 169222813
2,5-dimethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452610
2-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]aniline
CID 155714107
5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyaniline
CID 59452960
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 175472470

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine?
The IUPAC name of 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine (CID 167451153) is 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine.
What is the SMILES notation for 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine?
The canonical SMILES for 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1C1(N)C=C(N)NC=N1.
What is the InChIKey of 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine?
The InChIKey is HLDAFRPNYZAXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O/c1-16-12-18(22(24)14-21(23)25-15-26-22)20(30-3)13-19(16)29-6-4-17(5-7-29)28-10-8-27(2)9-11-28/h12-15,17H,4-11,23-24H2,1-3H3,(H,25,26).
What are the key properties of 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine?
4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine has a molecular weight of 413.57 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1H-pyrimidine-4,6-diamine is sourced from PubChem (CID 167451153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).