4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol

C18H19BrN6O — CID 19709147

IUPAC4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3ncnc(Nc4cccc(Br)c4)c3n2)CC1
InChIInChI=1S/C18H19BrN6O/c19-11-2-1-3-13(8-11)23-17-16-15(21-10-22-17)9-20-18(25-16)24-12-4-6-14(26)7-5-12/h1-3,8-10,12,14,26H,4-7H2,(H,20,24,25)(H,21,22,23)
InChIKeyUSJPOHTZYSEBDN-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.64
Rot. Bonds4

About 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol

4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol (PubChem CID 19709147) has the molecular formula C18H19BrN6O and a molecular weight of 415.30 g/mol. Its IUPAC name is 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
PubChem CID19709147
Molecular FormulaC18H19BrN6O
Molecular Weight415.30 g/mol
Exact Mass414.08
IUPAC Name4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ncc3ncnc(Nc4cccc(Br)c4)c3n2)CC1
InChIInChI=1S/C18H19BrN6O/c19-11-2-1-3-13(8-11)23-17-16-15(21-10-22-17)9-20-18(25-16)24-12-4-6-14(26)7-5-12/h1-3,8-10,12,14,26H,4-7H2,(H,20,24,25)(H,21,22,23)
InChIKeyUSJPOHTZYSEBDN-UHFFFAOYSA-N
XLogP3.64
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

4-N-(3-bromophenyl)-6-N-piperidin-3-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54440990
6-N-cyclopropyl-4-N-(3-methoxyphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709115
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
4-N-(4-chlorophenyl)-6-N-cyclopropylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709325
4-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carbaldehyde
CID 18967384
4-N-(3-ethynylphenyl)-6-N-piperidin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709082
[4-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 19709437
ethyl 2-[[4-[[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]amino]acetate
CID 54391019
4-[[2-(3-bromoanilino)-5-[1-(cyclopentylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 166510464
6-N-methyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 5328346
4-N-(3-chlorophenyl)-6-N-[1-[[methoxy(methyl)phosphoryl]methyl]piperidin-4-yl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 57009604
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol (CID 19709147) is 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ncc3ncnc(Nc4cccc(Br)c4)c3n2)CC1.
What is the InChIKey of 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is USJPOHTZYSEBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O/c19-11-2-1-3-13(8-11)23-17-16-15(21-10-22-17)9-20-18(25-16)24-12-4-6-14(26)7-5-12/h1-3,8-10,12,14,26H,4-7H2,(H,20,24,25)(H,21,22,23).
What are the key properties of 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol?
4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 415.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromoanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 19709147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).