N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

C26H32N8O — CID 68985777

IUPACN-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCc1cc(-c2ccnc(Nc3cnc(N4C[C@@H]5C[C@H]4CN5C)c(C)c3)n2)cnc1N1CCOCC1
InChIInChI=1S/C26H32N8O/c1-17-10-19(13-28-24(17)33-6-8-35-9-7-33)23-4-5-27-26(31-23)30-20-11-18(2)25(29-14-20)34-16-21-12-22(34)15-32(21)3/h4-5,10-11,13-14,21-22H,6-9,12,15-16H2,1-3H3,(H,27,30,31)/t21-,22-/m0/s1
InChIKeyLBIKSRDXPHXJPR-VXKWHMMOSA-N
MW472.60 g/mol
LogP3.02
Rot. Bonds5

About N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 68985777) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID68985777
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC NameN-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESCc1cc(-c2ccnc(Nc3cnc(N4C[C@@H]5C[C@H]4CN5C)c(C)c3)n2)cnc1N1CCOCC1
InChIInChI=1S/C26H32N8O/c1-17-10-19(13-28-24(17)33-6-8-35-9-7-33)23-4-5-27-26(31-23)30-20-11-18(2)25(29-14-20)34-16-21-12-22(34)15-32(21)3/h4-5,10-11,13-14,21-22H,6-9,12,15-16H2,1-3H3,(H,27,30,31)/t21-,22-/m0/s1
InChIKeyLBIKSRDXPHXJPR-VXKWHMMOSA-N
XLogP3.02
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (CID 68985777) is N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is Cc1cc(-c2ccnc(Nc3cnc(N4C[C@@H]5C[C@H]4CN5C)c(C)c3)n2)cnc1N1CCOCC1.
What is the InChIKey of N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is LBIKSRDXPHXJPR-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H32N8O/c1-17-10-19(13-28-24(17)33-6-8-35-9-7-33)23-4-5-27-26(31-23)30-20-11-18(2)25(29-14-20)34-16-21-12-22(34)15-32(21)3/h4-5,10-11,13-14,21-22H,6-9,12,15-16H2,1-3H3,(H,27,30,31)/t21-,22-/m0/s1.
What are the key properties of N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 472.60 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-4-(5-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 68985777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).