(2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol

C23H27N5O — CID 146389765

IUPAC(2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)CC2CC[C@@H]3C2)n1
InChIInChI=1S/C23H27N5O/c1-14-4-3-5-19(26-14)21-22(17-8-9-24-20(11-17)25-12-15(2)29)28-13-16-6-7-18(10-16)23(28)27-21/h3-5,8-9,11,15-16,18,29H,6-7,10,12-13H2,1-2H3,(H,24,25)/t15-,16?,18+/m0/s1
InChIKeyXAWPMERSRDVZST-NANQTSIFSA-N
MW389.50 g/mol
LogP4.01
Rot. Bonds5

About (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol

(2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol (PubChem CID 146389765) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol
PubChem CID146389765
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name(2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)CC2CC[C@@H]3C2)n1
InChIInChI=1S/C23H27N5O/c1-14-4-3-5-19(26-14)21-22(17-8-9-24-20(11-17)25-12-15(2)29)28-13-16-6-7-18(10-16)23(28)27-21/h3-5,8-9,11,15-16,18,29H,6-7,10,12-13H2,1-2H3,(H,24,25)/t15-,16?,18+/m0/s1
InChIKeyXAWPMERSRDVZST-NANQTSIFSA-N
XLogP4.01
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-3-[[4-[(1R,7S)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]amino]propane-1,2-diol
CID 134439613
2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]-2-pyridinyl]amino]ethanol
CID 134439562
(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
CID 134439691
1-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]phenyl]-2-(oxan-4-yl)ethanone
CID 157103661
6-[2-cyclohexyl-3-ethyl-5-(6-methyl-2-pyridinyl)imidazol-4-yl]quinoxaline
CID 143498497
2-[[4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undec-5-en-5-yl]-2-pyridinyl]amino]ethanol
CID 134439625
2-[7-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoxalin-2-yl]oxyethanol
CID 134439804
6-(6-methyl-2-pyridinyl)-5-phenyl-2,3-dihydro-1H-imidazo[1,2-a]imidazole
CID 141356712
4-cyclopropyl-N-(2-methylpropyl)pyridin-2-amine
CID 130920688
1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-2-ol
CID 44568225
ethane;3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridine
CID 142321805
6-[6-(6-methyl-2-pyridinyl)-2,3-dihydro-1H-imidazo[1,2-a]imidazol-5-yl]-2,3-dihydroquinoxaline
CID 144508765

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol (CID 146389765) is (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol is Cc1cccc(-c2nc3n(c2-c2ccnc(NC[C@H](C)O)c2)CC2CC[C@@H]3C2)n1.
What is the InChIKey of (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol?
The InChIKey is XAWPMERSRDVZST-NANQTSIFSA-N. The full InChI is InChI=1S/C23H27N5O/c1-14-4-3-5-19(26-14)21-22(17-8-9-24-20(11-17)25-12-15(2)29)28-13-16-6-7-18(10-16)23(28)27-21/h3-5,8-9,11,15-16,18,29H,6-7,10,12-13H2,1-2H3,(H,24,25)/t15-,16?,18+/m0/s1.
What are the key properties of (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol?
(2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol has a molecular weight of 389.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(1R)-4-(6-methyl-2-pyridinyl)-3,6-diazatricyclo[6.2.1.02,6]undeca-2,4-dien-5-yl]-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 146389765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).