5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile

C26H22N8O — CID 176711735

IUPAC5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile
SMILESCN1C(=O)c2cccc(C#N)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4)nc3c12
InChIInChI=1S/C26H22N8O/c1-33-19-10-17(20-14(11-27)4-2-5-16(20)24(33)35)21-22(19)32-34-9-6-18(31-23(21)34)15-12-29-25(30-13-15)26(28)7-3-8-26/h2,4-6,9,12-13,17,19H,3,7-8,10,28H2,1H3
InChIKeyLBVLWGMYLAKSPK-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.06
Rot. Bonds2

About 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile

5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile (PubChem CID 176711735) has the molecular formula C26H22N8O and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile.

Molecular Properties

Compound Name5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile
PubChem CID176711735
Molecular FormulaC26H22N8O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC Name5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile
SMILESCN1C(=O)c2cccc(C#N)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4)nc3c12
InChIInChI=1S/C26H22N8O/c1-33-19-10-17(20-14(11-27)4-2-5-16(20)24(33)35)21-22(19)32-34-9-6-18(31-23(21)34)15-12-29-25(30-13-15)26(28)7-3-8-26/h2,4-6,9,12-13,17,19H,3,7-8,10,28H2,1H3
InChIKeyLBVLWGMYLAKSPK-UHFFFAOYSA-N
XLogP3.06
TPSA126.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile?
The IUPAC name of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile (CID 176711735) is 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile.
What is the SMILES notation for 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile?
The canonical SMILES for 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile is CN1C(=O)c2cccc(C#N)c2C2CC1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4)nc3c12.
What is the InChIKey of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile?
The InChIKey is LBVLWGMYLAKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O/c1-33-19-10-17(20-14(11-27)4-2-5-16(20)24(33)35)21-22(19)32-34-9-6-18(31-23(21)34)15-12-29-25(30-13-15)26(28)7-3-8-26/h2,4-6,9,12-13,17,19H,3,7-8,10,28H2,1H3.
What are the key properties of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile?
5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile has a molecular weight of 462.52 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile is sourced from PubChem (CID 176711735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).