1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C39H45ClN10O4 — CID 178116187

IUPAC1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(CN4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)[C@H](CO)C4)cc3)c2[nH]1
InChIInChI=1S/C39H45ClN10O4/c1-25-32(23-46(2)45-25)37-43-35-36(33(40)19-41-38(35)44-37)54-31-9-3-26(4-10-31)20-47-17-18-49(30(22-47)24-51)21-27-11-14-48(15-12-27)28-5-7-29(8-6-28)50-16-13-34(52)42-39(50)53/h3-10,19,23,27,30,51H,11-18,20-22,24H2,1-2H3,(H,41,43,44)(H,42,52,53)/t30-/m0/s1
InChIKeyOWPSLNQPZPCZQT-PMERELPUSA-N
MW753.31 g/mol
LogP4.95
Rot. Bonds10

About 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 178116187) has the molecular formula C39H45ClN10O4 and a molecular weight of 753.31 g/mol. Its IUPAC name is 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID178116187
Molecular FormulaC39H45ClN10O4
Molecular Weight753.31 g/mol
Exact Mass752.33
IUPAC Name1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
SMILESCc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(CN4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)[C@H](CO)C4)cc3)c2[nH]1
InChIInChI=1S/C39H45ClN10O4/c1-25-32(23-46(2)45-25)37-43-35-36(33(40)19-41-38(35)44-37)54-31-9-3-26(4-10-31)20-47-17-18-49(30(22-47)24-51)21-27-11-14-48(15-12-27)28-5-7-29(8-6-28)50-16-13-34(52)42-39(50)53/h3-10,19,23,27,30,51H,11-18,20-22,24H2,1-2H3,(H,41,43,44)(H,42,52,53)/t30-/m0/s1
InChIKeyOWPSLNQPZPCZQT-PMERELPUSA-N
XLogP4.95
TPSA147.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.31
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 178116187) is 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(CN4CCN(CC5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)[C@H](CO)C4)cc3)c2[nH]1.
What is the InChIKey of 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is OWPSLNQPZPCZQT-PMERELPUSA-N. The full InChI is InChI=1S/C39H45ClN10O4/c1-25-32(23-46(2)45-25)37-43-35-36(33(40)19-41-38(35)44-37)54-31-9-3-26(4-10-31)20-47-17-18-49(30(22-47)24-51)21-27-11-14-48(15-12-27)28-5-7-29(8-6-28)50-16-13-34(52)42-39(50)53/h3-10,19,23,27,30,51H,11-18,20-22,24H2,1-2H3,(H,41,43,44)(H,42,52,53)/t30-/m0/s1.
What are the key properties of 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?
1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 753.31 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(2S)-4-[[4-[[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]phenyl]methyl]-2-(hydroxymethyl)piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178116187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).