3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C24H25N5O2 — CID 71452346

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3cccc4ccccc34)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C24H25N5O2/c1-14(24(2,3)4)26-19-20(22(31)21(19)30)28-18-12-13-25-23(29-18)27-17-11-7-9-15-8-5-6-10-16(15)17/h5-14,26H,1-4H3,(H2,25,27,28,29)/t14-/m1/s1
InChIKeyAFAFROPKFQYWSF-CQSZACIVSA-N
MW415.50 g/mol
LogP4.56
Rot. Bonds6

About 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71452346) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71452346
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3cccc4ccccc34)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C24H25N5O2/c1-14(24(2,3)4)26-19-20(22(31)21(19)30)28-18-12-13-25-23(29-18)27-17-11-7-9-15-8-5-6-10-16(15)17/h5-14,26H,1-4H3,(H2,25,27,28,29)/t14-/m1/s1
InChIKeyAFAFROPKFQYWSF-CQSZACIVSA-N
XLogP4.56
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71452346) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3cccc4ccccc34)n2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is AFAFROPKFQYWSF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-14(24(2,3)4)26-19-20(22(31)21(19)30)28-18-12-13-25-23(29-18)27-17-11-7-9-15-8-5-6-10-16(15)17/h5-14,26H,1-4H3,(H2,25,27,28,29)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 415.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71452346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).