N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine

C26H33N7O — CID 68983725

IUPACN',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine
SMILESCc1cc(Nc2nccc(-c3ccc(NCCCN(C)C)nc3)n2)ccc1N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C26H33N7O/c1-18-13-20(6-7-24(18)33-16-22-14-21(33)17-34-22)30-26-28-11-9-23(31-26)19-5-8-25(29-15-19)27-10-4-12-32(2)3/h5-9,11,13,15,21-22H,4,10,12,14,16-17H2,1-3H3,(H,27,29)(H,28,30,31)/t21-,22-/m0/s1
InChIKeyMZYBAQZMQWKGHN-VXKWHMMOSA-N
MW459.60 g/mol
LogP3.93
Rot. Bonds9

About N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine

N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine (PubChem CID 68983725) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine
PubChem CID68983725
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC NameN',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine
SMILESCc1cc(Nc2nccc(-c3ccc(NCCCN(C)C)nc3)n2)ccc1N1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C26H33N7O/c1-18-13-20(6-7-24(18)33-16-22-14-21(33)17-34-22)30-26-28-11-9-23(31-26)19-5-8-25(29-15-19)27-10-4-12-32(2)3/h5-9,11,13,15,21-22H,4,10,12,14,16-17H2,1-3H3,(H,27,29)(H,28,30,31)/t21-,22-/m0/s1
InChIKeyMZYBAQZMQWKGHN-VXKWHMMOSA-N
XLogP3.93
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine with MolForge

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Related Compounds

N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68984822
N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68987485
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68989504
7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68984008
N-methyl-5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyridine-2-carboxamide
CID 68983580
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 68986806
4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68983892
N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68983451
N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 68989371
4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 169265881
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 68983541

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine (CID 68983725) is N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine is Cc1cc(Nc2nccc(-c3ccc(NCCCN(C)C)nc3)n2)ccc1N1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine?
The InChIKey is MZYBAQZMQWKGHN-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33N7O/c1-18-13-20(6-7-24(18)33-16-22-14-21(33)17-34-22)30-26-28-11-9-23(31-26)19-5-8-25(29-15-19)27-10-4-12-32(2)3/h5-9,11,13,15,21-22H,4,10,12,14,16-17H2,1-3H3,(H,27,29)(H,28,30,31)/t21-,22-/m0/s1.
What are the key properties of N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine?
N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine has a molecular weight of 459.60 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine is sourced from PubChem (CID 68983725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).