2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine

C39H60N12O2 — CID 145385491

IUPAC2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCC.CNc1ccnc(Nc2ccc(OC)c(CNCCN3CCC3)c2)n1.CNc1ccnc(Nc2ccc(OC)c(CNCCN3CCCC3)c2)n1
InChIInChI=1S/C19H28N6O.C18H26N6O.C2H6/c1-20-18-7-8-22-19(24-18)23-16-5-6-17(26-2)15(13-16)14-21-9-12-25-10-3-4-11-25;1-19-17-6-7-21-18(23-17)22-15-4-5-16(25-2)14(12-15)13-20-8-11-24-9-3-10-24;1-2/h5-8,13,21H,3-4,9-12,14H2,1-2H3,(H2,20,22,23,24);4-7,12,20H,3,8-11,13H2,1-2H3,(H2,19,21,22,23);1-2H3
InChIKeyPKIWDZITRSOTRH-UHFFFAOYSA-N
MW728.99 g/mol
LogP5.55
Rot. Bonds18

About 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine

2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 145385491) has the molecular formula C39H60N12O2 and a molecular weight of 728.99 g/mol. Its IUPAC name is 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID145385491
Molecular FormulaC39H60N12O2
Molecular Weight728.99 g/mol
Exact Mass728.50
IUPAC Name2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCC.CNc1ccnc(Nc2ccc(OC)c(CNCCN3CCC3)c2)n1.CNc1ccnc(Nc2ccc(OC)c(CNCCN3CCCC3)c2)n1
InChIInChI=1S/C19H28N6O.C18H26N6O.C2H6/c1-20-18-7-8-22-19(24-18)23-16-5-6-17(26-2)15(13-16)14-21-9-12-25-10-3-4-11-25;1-19-17-6-7-21-18(23-17)22-15-4-5-16(25-2)14(12-15)13-20-8-11-24-9-3-10-24;1-2/h5-8,13,21H,3-4,9-12,14H2,1-2H3,(H2,20,22,23,24);4-7,12,20H,3,8-11,13H2,1-2H3,(H2,19,21,22,23);1-2H3
InChIKeyPKIWDZITRSOTRH-UHFFFAOYSA-N
XLogP5.55
TPSA148.68 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500728.99
LogP ≤ 55.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

ethane;2-N-[4-methoxy-3-[1-[2-(methylamino)ethylamino]ethyl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine;2-N-[4-methoxy-3-[[2-(methylamino)ethylamino]methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine;2-N-[6-methoxy-5-[[2-(methylamino)ethylamino]methyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine;molecular hydrogen
CID 145385486
2-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine
CID 146339104
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
4-N-(3-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-2-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 176696478
2-N-[3-[[[(3R)-1-ethylpyrrolidin-3-yl]amino]methyl]-4-methoxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146554427
2-N-(3,4-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887341
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894006
2-N-(3-bromo-4-methylphenyl)-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892194
4-N-(2-methoxy-5-methylphenyl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112905033
2-N-[3-[2-(4-ethylpiperazin-1-yl)ethyl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 171509372
2-N-[6-methoxy-5-[4-(methylamino)butyl]-3-pyridinyl]-4-N-methylpyrimidine-2,4-diamine
CID 162205101

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine (CID 145385491) is 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine is CC.CNc1ccnc(Nc2ccc(OC)c(CNCCN3CCC3)c2)n1.CNc1ccnc(Nc2ccc(OC)c(CNCCN3CCCC3)c2)n1.
What is the InChIKey of 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is PKIWDZITRSOTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.C18H26N6O.C2H6/c1-20-18-7-8-22-19(24-18)23-16-5-6-17(26-2)15(13-16)14-21-9-12-25-10-3-4-11-25;1-19-17-6-7-21-18(23-17)22-15-4-5-16(25-2)14(12-15)13-20-8-11-24-9-3-10-24;1-2/h5-8,13,21H,3-4,9-12,14H2,1-2H3,(H2,20,22,23,24);4-7,12,20H,3,8-11,13H2,1-2H3,(H2,19,21,22,23);1-2H3.
What are the key properties of 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine?
2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 728.99 g/mol, XLogP of 5.55, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[[2-(azetidin-1-yl)ethylamino]methyl]-4-methoxyphenyl]-4-N-methylpyrimidine-2,4-diamine;ethane;2-N-[4-methoxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 145385491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).