N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide

C24H30N8O2 — CID 118420645

IUPACN-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC(n2cnc3c(N)nc(Nc4ccc(N5CCOCC5)cc4)nc32)C1
InChIInChI=1S/C24H30N8O2/c1-2-20(33)27-17-4-3-5-19(14-17)32-15-26-21-22(25)29-24(30-23(21)32)28-16-6-8-18(9-7-16)31-10-12-34-13-11-31/h2,6-9,15,17,19H,1,3-5,10-14H2,(H,27,33)(H3,25,28,29,30)
InChIKeyPTCVOPSBGFRGCA-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.77
Rot. Bonds6

About N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide

N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide (PubChem CID 118420645) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide
PubChem CID118420645
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC NameN-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCC(n2cnc3c(N)nc(Nc4ccc(N5CCOCC5)cc4)nc32)C1
InChIInChI=1S/C24H30N8O2/c1-2-20(33)27-17-4-3-5-19(14-17)32-15-26-21-22(25)29-24(30-23(21)32)28-16-6-8-18(9-7-16)31-10-12-34-13-11-31/h2,6-9,15,17,19H,1,3-5,10-14H2,(H,27,33)(H3,25,28,29,30)
InChIKeyPTCVOPSBGFRGCA-UHFFFAOYSA-N
XLogP2.77
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid
CID 118420836
N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
CID 117086882
1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420912
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
9-cyclohexyl-2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117092719
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117089964
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
1-[4-[4-[(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 71244224
1-cyclopropyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68771386
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide (CID 118420645) is N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCC(n2cnc3c(N)nc(Nc4ccc(N5CCOCC5)cc4)nc32)C1.
What is the InChIKey of N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide?
The InChIKey is PTCVOPSBGFRGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-2-20(33)27-17-4-3-5-19(14-17)32-15-26-21-22(25)29-24(30-23(21)32)28-16-6-8-18(9-7-16)31-10-12-34-13-11-31/h2,6-9,15,17,19H,1,3-5,10-14H2,(H,27,33)(H3,25,28,29,30).
What are the key properties of N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide?
N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide has a molecular weight of 462.56 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 118420645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).