9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine

C27H32N8 — CID 121357850

IUPAC9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4C5CCCC4CC(N)C5)n3)c2)cn1
InChIInChI=1S/C27H32N8/c1-34-10-9-24(33-34)23-15-29-26(20-8-3-5-17(11-20)21-14-30-35(2)16-21)32-27(23)31-25-18-6-4-7-19(25)13-22(28)12-18/h3,5,8-11,14-16,18-19,22,25H,4,6-7,12-13,28H2,1-2H3,(H,29,31,32)
InChIKeyRMCSHDIFRGAKAH-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.26
Rot. Bonds5

About 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine

9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine (PubChem CID 121357850) has the molecular formula C27H32N8 and a molecular weight of 468.61 g/mol. Its IUPAC name is 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine.

Molecular Properties

Compound Name9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine
PubChem CID121357850
Molecular FormulaC27H32N8
Molecular Weight468.61 g/mol
Exact Mass468.27
IUPAC Name9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4C5CCCC4CC(N)C5)n3)c2)cn1
InChIInChI=1S/C27H32N8/c1-34-10-9-24(33-34)23-15-29-26(20-8-3-5-17(11-20)21-14-30-35(2)16-21)32-27(23)31-25-18-6-4-7-19(25)13-22(28)12-18/h3,5,8-11,14-16,18-19,22,25H,4,6-7,12-13,28H2,1-2H3,(H,29,31,32)
InChIKeyRMCSHDIFRGAKAH-UHFFFAOYSA-N
XLogP4.26
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine?
The IUPAC name of 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine (CID 121357850) is 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine.
What is the SMILES notation for 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine?
The canonical SMILES for 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4C5CCCC4CC(N)C5)n3)c2)cn1.
What is the InChIKey of 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine?
The InChIKey is RMCSHDIFRGAKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8/c1-34-10-9-24(33-34)23-15-29-26(20-8-3-5-17(11-20)21-14-30-35(2)16-21)32-27(23)31-25-18-6-4-7-19(25)13-22(28)12-18/h3,5,8-11,14-16,18-19,22,25H,4,6-7,12-13,28H2,1-2H3,(H,29,31,32).
What are the key properties of 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine?
9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine has a molecular weight of 468.61 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]bicyclo[3.3.1]nonane-3,9-diamine is sourced from PubChem (CID 121357850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).